#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/29/4502984.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4502984
loop_
_publ_author_name
'Das, Uday'
'Chattopadhyay, Basab'
'Mukherjee, Monika'
'Mukherjee, Alok K.'
_publ_section_title
;
 Structure Analysis of Molecular Compounds withZ′ = 2 Using
 Laboratory X-ray Powder Diffraction Data: 3-Phenylpropionic Acid and Its
 Derivatives
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              466
_journal_paper_doi               10.1021/cg201290g
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C5 H6 O'
_chemical_formula_weight         82.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2011-07-26T15:26
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-07-26T15:26  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.0253(35)
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   17.3804(12)
_cell_length_b                   6.1389(5)
_cell_length_c                   16.9998(12)
_cell_measurement_temperature    293
_cell_volume                     1813.5(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2011-07-26T15:26|10|ud|
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0199
_pd_meas_2theta_range_max        100.0018
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        4774
_pd_phase_name
'from D:/data/acid series/not_done/3-(3-Methylphenyl)propionic acid'
_pd_proc_2theta_range_inc        0.0199
_pd_proc_2theta_range_max        100.0018
_pd_proc_2theta_range_min        5.0
_pd_proc_info_datetime           2011-07-26T15:26:37
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 10 terms.
 Shifted Chebyshev function of 1st kind
      1:    154.706     2:   -56.2777     3:   -54.6430     4:    78.1404    
      5:   -53.3634     6:    15.1859     7:    9.41224     8:   -21.0895    
      9:    19.7887    10:   -9.54766    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0501
_pd_proc_ls_prof_wR_expected     0.0490
_pd_proc_ls_prof_wR_factor       0.0715
_pd_proc_number_of_points        4774
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.49
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_restraints     88
_refine_ls_R_Fsqd_factor         0.07285
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.007
_reflns_d_resolution_low         12.261
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_total             1848
_cod_data_source_file            cg201290g_si_003.cif
_cod_data_source_block           10_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (72
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (106 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1813.5(4)
_cod_database_code               4502984
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,+z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C1A 0.23421(10) 0.7227(4) 0.38845(10) 1.0 Uiso 0.04 4
C C2A 0.30077(14) 0.84298(25) 0.38077(12) 1.0 Uiso 0.04 4
C C3A 0.36390(9) 0.75396(34) 0.34466(12) 1.0 Uiso 0.04 4
C C4A 0.36103(11) 0.54363(31) 0.31591(10) 1.0 Uiso 0.04 4
C C5A 0.29402(13) 0.42552(22) 0.32411(10) 1.0 Uiso 0.04 4
C C6A 0.22972(12) 0.51228(32) 0.36020(10) 1.0 Uiso 0.04 4
C C7A 0.15720(13) 0.37880(23) 0.36836(11) 1.0 Uiso 0.04 4
C C8A 0.11699(12) 0.42430(31) 0.44608(14) 1.0 Uiso 0.04 4
C C9A 0.07144(11) 0.2363(5) 0.47725(20) 1.0 Uiso 0.04 4
O O1A 0.05785(20) 0.0795(5) 0.42757(22) 1.0 Uiso 0.04 4
O O2A 0.04835(22) 0.2289(10) 0.54449(23) 1.0 Uiso 0.04 4
C C10A 0.42940(10) 0.44530(22) 0.27680(8) 1.0 Uiso 0.04 4
C C1B 0.75459(11) -0.28066(34) 0.10819(10) 1.0 Uiso 0.04 4
C C2B 0.68350(14) -0.37349(24) 0.12051(13) 1.0 Uiso 0.04 4
C C3B 0.62804(9) -0.2614(4) 0.16115(12) 1.0 Uiso 0.04 4
C C4B 0.64318(11) -0.05528(31) 0.19000(10) 1.0 Uiso 0.04 4
C C5B 0.71461(12) 0.03482(22) 0.17719(10) 1.0 Uiso 0.04 4
C C6B 0.77128(11) -0.07511(32) 0.13651(10) 1.0 Uiso 0.04 4
C C7B 0.84870(11) 0.02950(27) 0.12357(10) 1.0 Uiso 0.04 4
C C8B 0.85159(11) 0.14047(30) 0.04313(11) 1.0 Uiso 0.04 4
C C9B 0.92342(14) 0.2701(4) 0.03078(19) 1.0 Uiso 0.04 4
O O1B 0.96005(14) 0.2190(5) -0.03251(25) 1.0 Uiso 0.04 4
O O2B 0.94559(26) 0.4117(6) 0.07595(29) 1.0 Uiso 0.04 4
C C10B 0.58349(9) 0.06862(24) 0.23419(8) 1.0 Uiso 0.04 4
H H1A 0.19326 0.7793 0.41632 1.0 Uiso 0.06 4
H H2A 0.30508 0.978 0.40528 1.0 Uiso 0.06 4
H H3A 0.40998 0.83109 0.34335 1.0 Uiso 0.06 4
H H5A 0.29172 0.28473 0.30382 1.0 Uiso 0.06 4
H H7A1 0.16953 0.2314 0.36567 1.0 Uiso 0.06 4
H H7A2 0.12405 0.41404 0.3266 1.0 Uiso 0.06 4
H H8A1 0.08442 0.54266 0.43828 1.0 Uiso 0.06 4
H H8A2 0.15464 0.45955 0.48342 1.0 Uiso 0.06 4
H H10A1 0.47121 0.43956 0.31176 1.0 Uiso 0.06 4
H H10A2 0.41741 0.30507 0.25986 1.0 Uiso 0.06 4
H H10A3 0.44201 0.53061 0.23375 1.0 Uiso 0.06 4
H HOA 0.03241 -0.01585 0.44877 1.0 Uiso 0.06 4
H H1B 0.79115 -0.35666 0.07989 1.0 Uiso 0.06 4
H H2B 0.67224 -0.5107 0.10026 1.0 Uiso 0.06 4
H H3B 0.57982 -0.32348 0.16818 1.0 Uiso 0.06 4
H H5B 0.72526 0.17316 0.19676 1.0 Uiso 0.06 4
H H7B1 0.88665 -0.07734 0.1267 1.0 Uiso 0.06 4
H H7B2 0.85767 0.13267 0.16282 1.0 Uiso 0.06 4
H H8B1 0.80891 0.23114 0.03829 1.0 Uiso 0.06 4
H H8B2 0.84874 0.03255 0.0048 1.0 Uiso 0.06 4
H H10B1 0.56997 -0.00993 0.27856 1.0 Uiso 0.06 4
H H10B2 0.60341 0.20313 0.24946 1.0 Uiso 0.06 4
H H10B3 0.5402 0.08983 0.20219 1.0 Uiso 0.06 4
H HOB 0.99651 0.3023 -0.0376 1.0 Uiso 0.06 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 80.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
O 16.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
H 96.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A C1A C6A 120.67(12) 1_555 1_555 n
C2A C1A H1A 119.93(23) 1_555 1_555 n
C6A C1A H1A 119.22(21) 1_555 1_555 n
C1A C2A C3A 120.31(10) 1_555 1_555 n
C1A C2A H2A 119.68(24) 1_555 1_555 n
C3A C2A H2A 119.61(24) 1_555 1_555 n
C2A C3A C4A 120.25(11) 1_555 1_555 n
C2A C3A H3A 120.03(23) 1_555 1_555 n
C4A C3A H3A 119.51(21) 1_555 1_555 n
C3A C4A C5A 118.70(12) 1_555 1_555 n
C3A C4A C10A 120.64(15) 1_555 1_555 n
C5A C4A C10A 120.67(15) 1_555 1_555 n
C4A C5A C6A 121.96(11) 1_555 1_555 n
C4A C5A H5A 118.72(20) 1_555 1_555 n
C6A C5A H5A 119.31(19) 1_555 1_555 n
C1A C6A C5A 118.12(12) 1_555 1_555 n
C1A C6A C7A 121.17(14) 1_555 1_555 n
C5A C6A C7A 120.72(15) 1_555 1_555 n
C6A C7A C8A 111.98(12) 1_555 1_555 n
C6A C7A H7A1 109.23(19) 1_555 1_555 n
C6A C7A H7A2 108.03(19) 1_555 1_555 n
C8A C7A H7A1 109.18(16) 1_555 1_555 n
C8A C7A H7A2 109.24(20) 1_555 1_555 n
H7A1 C7A H7A2 109.15(15) 1_555 1_555 n
C7A C8A C9A 114.58(14) 1_555 1_555 n
C7A C8A H8A1 107.81(22) 1_555 1_555 n
C7A C8A H8A2 107.78(19) 1_555 1_555 n
C9A C8A H8A1 109.13(22) 1_555 1_555 n
C9A C8A H8A2 107.89(23) 1_555 1_555 n
H8A1 C8A H8A2 109.58(16) 1_555 1_555 n
C8A C9A O1A 115.52(17) 1_555 1_555 n
C8A C9A O2A 122.97(22) 1_555 1_555 n
O1A C9A O2A 121.52(26) 1_555 1_555 n
C9A O1A HOA 109.6(4) 1_555 1_555 n
C4A C10A H10A1 110.36(15) 1_555 1_555 n
C4A C10A H10A2 109.58(15) 1_555 1_555 n
C4A C10A H10A3 108.81(14) 1_555 1_555 n
H10A1 C10A H10A2 109.29(15) 1_555 1_555 n
H10A1 C10A H10A3 109.37(15) 1_555 1_555 n
H10A2 C10A H10A3 109.42(15) 1_555 1_555 n
C2B C1B C6B 120.53(12) 1_555 1_555 n
C2B C1B H1B 119.57(24) 1_555 1_555 n
C6B C1B H1B 119.89(21) 1_555 1_555 n
C1B C2B C3B 120.37(10) 1_555 1_555 n
C1B C2B H2B 120.07(24) 1_555 1_555 n
C3B C2B H2B 119.53(24) 1_555 1_555 n
C2B C3B C4B 120.28(11) 1_555 1_555 n
C2B C3B H3B 119.96(24) 1_555 1_555 n
C4B C3B H3B 119.74(21) 1_555 1_555 n
C3B C4B C5B 118.53(12) 1_555 1_555 n
C3B C4B C10B 120.92(15) 1_555 1_555 n
C5B C4B C10B 120.55(15) 1_555 1_555 n
C4B C5B C6B 122.14(11) 1_555 1_555 n
C4B C5B H5B 118.93(19) 1_555 1_555 n
C6B C5B H5B 118.93(19) 1_555 1_555 n
C1B C6B C5B 118.14(12) 1_555 1_555 n
C1B C6B C7B 121.36(15) 1_555 1_555 n
C5B C6B C7B 120.50(15) 1_555 1_555 n
C6B C7B C8B 111.30(12) 1_555 1_555 n
C6B C7B H7B1 108.92(18) 1_555 1_555 n
C6B C7B H7B2 108.85(18) 1_555 1_555 n
C8B C7B H7B1 109.29(16) 1_555 1_555 n
C8B C7B H7B2 109.27(16) 1_555 1_555 n
H7B1 C7B H7B2 109.19(14) 1_555 1_555 n
C7B C8B C9B 113.74(13) 1_555 1_555 n
C7B C8B H8B1 107.86(17) 1_555 1_555 n
C7B C8B H8B2 107.88(17) 1_555 1_555 n
C9B C8B H8B1 109.59(20) 1_555 1_555 n
C9B C8B H8B2 108.31(20) 1_555 1_555 n
H8B1 C8B H8B2 109.39(15) 1_555 1_555 n
C8B C9B O1B 114.21(18) 1_555 1_555 n
C8B C9B O2B 123.07(22) 1_555 1_555 n
O1B C9B O2B 122.72(27) 1_555 1_555 n
C9B O1B HOB 109.2(4) 1_555 1_555 n
C4B C10B H10B1 109.33(14) 1_555 1_555 n
C4B C10B H10B2 109.43(15) 1_555 1_555 n
C4B C10B H10B3 109.74(14) 1_555 1_555 n
H10B1 C10B H10B2 109.42(15) 1_555 1_555 n
H10B1 C10B H10B3 109.51(15) 1_555 1_555 n
H10B2 C10B H10B3 109.39(15) 1_555 1_555 n
C7A H7A1 H7A2 35.44(8) 1_555 1_555 n
C7A H7A2 H7A1 35.42(9) 1_555 1_555 n
C8A H8A1 H8A2 35.21(9) 1_555 1_555 n
C8A H8A2 H8A1 35.21(9) 1_555 1_555 n
C10A H10A1 H10A2 35.33(9) 1_555 1_555 n
C10A H10A1 H10A3 35.28(9) 1_555 1_555 n
H10A2 H10A1 H10A3 59.985(4) 1_555 1_555 n
C10A H10A2 H10A1 35.37(8) 1_555 1_555 n
C10A H10A2 H10A3 35.27(8) 1_555 1_555 n
H10A1 H10A2 H10A3 60.0058(35) 1_555 1_555 n
C10A H10A3 H10A1 35.36(9) 1_555 1_555 n
C10A H10A3 H10A2 35.31(9) 1_555 1_555 n
H10A1 H10A3 H10A2 60.0094(20) 1_555 1_555 n
C7B H7B1 H7B2 35.40(8) 1_555 1_555 n
C7B H7B2 H7B1 35.41(8) 1_555 1_555 n
C8B H8B1 H8B2 35.30(9) 1_555 1_555 n
C8B H8B2 H8B1 35.31(9) 1_555 1_555 n
C10B H10B1 H10B2 35.32(9) 1_555 1_555 n
C10B H10B1 H10B3 35.26(9) 1_555 1_555 n
H10B2 H10B1 H10B3 60.0118(26) 1_555 1_555 n
C10B H10B2 H10B1 35.26(8) 1_555 1_555 n
C10B H10B2 H10B3 35.29(8) 1_555 1_555 n
H10B1 H10B2 H10B3 60.0023(32) 1_555 1_555 n
C10B H10B3 H10B1 35.23(9) 1_555 1_555 n
C10B H10B3 H10B2 35.32(9) 1_555 1_555 n
H10B1 H10B3 H10B2 59.986(4) 1_555 1_555 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.3805(14) 1_555 n
C1A C6A 1.3799(14) 1_555 n
C1A H1A 0.9294(13) 1_555 n
C2A C1A 1.3805(14) 1_555 n
C2A C3A 1.3796(14) 1_555 n
C2A H2A 0.9301(13) 1_555 n
C3A C2A 1.3796(14) 1_555 n
C3A C4A 1.3812(14) 1_555 n
C3A H3A 0.9310(13) 1_555 n
C4A C3A 1.3812(14) 1_555 n
C4A C5A 1.3811(14) 1_555 n
C4A C10A 1.4989(14) 1_555 n
C5A C4A 1.3811(14) 1_555 n
C5A C6A 1.3905(14) 1_555 n
C5A H5A 0.9312(13) 1_555 n
C6A C1A 1.3799(14) 1_555 n
C6A C5A 1.3905(14) 1_555 n
C6A C7A 1.5118(14) 1_555 n
C7A C6A 1.5118(14) 1_555 n
C7A C8A 1.5314(14) 1_555 n
C7A H7A1 0.9312(14) 1_555 n
C7A H7A2 0.9317(12) 1_555 n
C8A C7A 1.5314(14) 1_555 n
C8A C9A 1.5016(14) 1_555 n
C8A H8A1 0.9291(14) 1_555 n
C8A H8A2 0.9291(14) 1_555 n
C9A C8A 1.5016(14) 1_555 n
C9A O1A 1.2992(15) 1_555 n
C9A O2A 1.2191(15) 1_555 n
O1A C9A 1.2992(15) 1_555 n
O1A HOA 0.8209(14) 1_555 n
O2A C9A 1.2191(15) 1_555 n
C10A C4A 1.4989(14) 1_555 n
C10A H10A1 0.9312(13) 1_555 n
C10A H10A2 0.9302(14) 1_555 n
C10A H10A3 0.9293(13) 1_555 n
C1B C2B 1.3800(14) 1_555 n
C1B C6B 1.3796(14) 1_555 n
C1B H1B 0.9294(13) 1_555 n
C2B C1B 1.3800(14) 1_555 n
C2B C3B 1.3796(14) 1_555 n
C2B H2B 0.9294(13) 1_555 n
C3B C2B 1.3796(14) 1_555 n
C3B C4B 1.3810(14) 1_555 n
C3B H3B 0.9301(13) 1_555 n
C4B C3B 1.3810(14) 1_555 n
C4B C5B 1.3800(14) 1_555 n
C4B C10B 1.4991(14) 1_555 n
C5B C4B 1.3800(14) 1_555 n
C5B C6B 1.3886(14) 1_555 n
C5B H5B 0.9295(13) 1_555 n
C6B C1B 1.3796(14) 1_555 n
C6B C5B 1.3886(14) 1_555 n
C6B C7B 1.5106(14) 1_555 n
C7B C6B 1.5106(14) 1_555 n
C7B C8B 1.5294(14) 1_555 n
C7B H7B1 0.9311(13) 1_555 n
C7B H7B2 0.9310(13) 1_555 n
C8B C7B 1.5294(14) 1_555 n
C8B C9B 1.4983(14) 1_555 n
C8B H8B1 0.9300(13) 1_555 n
C8B H8B2 0.9299(14) 1_555 n
C9B C8B 1.4983(14) 1_555 n
C9B O1B 1.2983(15) 1_555 n
C9B O2B 1.2180(15) 1_555 n
O1B C9B 1.2983(15) 1_555 n
O1B HOB 0.8200(14) 1_555 n
O2B C9B 1.2180(15) 1_555 n
C10B C4B 1.4991(14) 1_555 n
C10B H10B1 0.9290(13) 1_555 n
C10B H10B2 0.9305(14) 1_555 n
C10B H10B3 0.9298(13) 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
61.0 0.01639 69.48908 69.48930
60.0 0.01667 68.94389 68.94409
60.0 0.01667 68.40887 68.40907
60.0 0.01667 67.88400 67.88418
60.0 0.01667 67.36916 67.36935
59.0 0.01695 66.86435 66.86454
59.0 0.01695 66.36950 66.36966
59.0 0.01695 65.88453 65.88470
59.0 0.01695 65.40943 65.40958
60.0 0.01667 64.94411 64.94425
60.0 0.01667 64.48849 64.48864
60.0 0.01667 64.04258 64.04272
60.0 0.01667 63.60626 63.60639
60.0 0.01667 63.17951 63.17964
60.0 0.01667 62.76227 62.76241
60.0 0.01667 62.35452 62.35462
61.0 0.01639 61.95609 61.95618
61.0 0.01639 61.56704 61.56714
61.0 0.01639 61.18729 61.18738
61.0 0.01639 60.81676 60.81686
61.0 0.01639 60.45541 60.45549
61.0 0.01639 60.10317 60.10325
60.0 0.01667 59.76003 59.76012
60.0 0.01667 59.42590 59.42599
59.0 0.01695 59.10075 59.10080
59.0 0.01695 58.78447 58.78454
59.0 0.01695 58.47706 58.47712
59.0 0.01695 58.17846 58.17853
59.0 0.01695 57.88863 57.88868
59.0 0.01695 57.60749 57.60753
60.0 0.01667 57.33499 57.33502
60.0 0.01667 57.07106 57.07112
60.0 0.01667 56.81572 56.81576
60.0 0.01667 56.56886 56.56890
59.0 0.01695 56.33046 56.33047
59.0 0.01695 56.10041 56.10043
60.0 0.01667 55.87874 55.87876
60.0 0.01667 55.66533 55.66533
60.0 0.01667 55.46016 55.46017
59.0 0.01695 55.26318 55.26318
59.0 0.01695 55.07435 55.07437
59.0 0.01695 54.89360 54.89360
59.0 0.01695 54.72089 54.72087
59.0 0.01695 54.55615 54.55614
59.0 0.01695 54.39935 54.39932
59.0 0.01695 54.25047 54.25044
59.0 0.01695 54.10939 54.10935
59.0 0.01695 53.97612 53.97609
58.0 0.01724 53.85057 53.85054
58.0 0.01724 53.73275 53.73268
58.0 0.01724 53.62256 53.62250
58.0 0.01724 53.51996 53.51991
58.0 0.01724 53.42488 53.42482
58.0 0.01724 53.33735 53.33727
58.0 0.01724 53.25723 53.25718
58.0 0.01724 53.18454 53.18446
58.0 0.01724 53.11919 53.11912
58.0 0.01724 53.06116 53.06108
59.0 0.01695 53.01039 53.01032
59.0 0.01695 52.96685 52.96676
60.0 0.01667 52.93047 52.93040
60.0 0.01667 52.90120 52.90111
60.0 0.01667 52.87902 52.87894
59.0 0.01695 52.86387 52.86377
59.0 0.01695 52.85572 52.85561
58.0 0.01724 52.85447 52.85436
57.0 0.01754 52.86013 52.86002
57.0 0.01754 52.87265 52.96822
57.0 0.01754 52.89198 52.99179
58.0 0.01724 52.91805 53.02237
58.0 0.01724 52.95082 53.06001
59.0 0.01695 52.99026 53.10465
59.0 0.01695 53.03636 53.15628
59.0 0.01695 53.08900 53.21491
58.0 0.01724 53.14819 53.28055
58.0 0.01724 53.21385 53.35315
58.0 0.01724 53.28598 53.43281
59.0 0.01695 53.36451 53.51944
59.0 0.01695 53.44941 53.61313
60.0 0.01667 53.54058 53.71390
60.0 0.01667 53.63808 53.82182
61.0 0.01639 53.74178 53.93691
60.0 0.01667 53.85168 54.05929
60.0 0.01667 53.96773 54.18903
59.0 0.01695 54.08986 54.32626
59.0 0.01695 54.21803 54.47113
59.0 0.01695 54.35226 54.62382
59.0 0.01695 54.49242 54.78455
59.0 0.01695 54.63857 54.95362
59.0 0.01695 54.79058 55.13139
59.0 0.01695 54.94846 55.31822
59.0 0.01695 55.11213 55.51465
59.0 0.01695 55.28155 55.72143
59.0 0.01695 55.45672 55.93938
60.0 0.01667 55.63757 56.16990
60.0 0.01667 55.82407 56.41480
61.0 0.01639 56.01617 56.67707
62.0 0.01613 56.21383 56.96136
64.0 0.01563 56.41702 57.27501
64.0 0.01563 56.62571 57.62954
64.0 0.01563 56.83979 58.04199
64.0 0.01563 57.05933 58.53664
63.0 0.01587 57.28420 59.14543
63.0 0.01587 57.51441 59.90706
62.0 0.01613 57.74988 60.86352
62.0 0.01613 57.99062 62.05389
62.0 0.01613 58.23655 63.50455
62.0 0.01613 58.48767 65.21830
62.0 0.01613 58.74393 67.16054
62.0 0.01613 59.00526 69.24346
62.0 0.01613 59.27162 71.31014
63.0 0.01587 59.54301 73.12964
64.0 0.01563 59.81940 74.43491
65.0 0.01538 60.10072 75.02361
66.0 0.01515 60.38694 74.86111
66.0 0.01515 60.67797 74.08205
65.0 0.01538 60.97390 72.89455
65.0 0.01538 61.27458 71.50116
65.0 0.01538 61.58002 70.07641
65.0 0.01538 61.89017 68.75839
65.0 0.01538 62.20501 67.63840
65.0 0.01538 62.52449 66.75881
65.0 0.01538 62.84858 66.12339
65.0 0.01538 63.17720 65.71114
64.0 0.01563 63.51039 65.48806
64.0 0.01563 63.84808 65.41632
64.0 0.01563 64.19019 65.46028
64.0 0.01563 64.53676 65.58956
65.0 0.01538 64.88770 65.78033
66.0 0.01515 65.24299 66.01491
67.0 0.01493 65.60262 66.28099
67.0 0.01493 65.96652 66.57012
67.0 0.01493 66.33466 66.87683
67.0 0.01493 66.70702 67.19755
67.0 0.01493 67.08355 67.52987
67.0 0.01493 67.46424 67.87222
68.0 0.01471 67.84900 68.22343
69.0 0.01449 68.23786 68.58271
69.0 0.01449 68.63076 68.94939
70.0 0.01429 69.02769 69.32293
70.0 0.01429 69.42854 69.70285
70.0 0.01429 69.83335 70.08889
70.0 0.01429 70.24207 70.48067
70.0 0.01429 70.65468 70.87794
70.0 0.01429 71.07110 71.28044
70.0 0.01429 71.49134 71.68803
70.0 0.01429 71.91531 72.10046
70.0 0.01429 72.34309 72.51765
71.0 0.01408 72.77451 72.93939
71.0 0.01408 73.20964 73.36559
72.0 0.01389 73.64841 73.79615
72.0 0.01389 74.09080 74.23096
72.0 0.01389 74.53671 74.66985
72.0 0.01389 74.98623 75.11285
72.0 0.01389 75.43922 75.55978
72.0 0.01389 75.89568 76.01065
73.0 0.01370 76.35565 76.46532
74.0 0.01351 76.81896 76.92376
74.0 0.01351 77.28572 77.38596
75.0 0.01333 77.75580 77.75553
75.0 0.01333 78.22921 78.22894
76.0 0.01316 78.70597 78.70567
76.0 0.01316 79.18592 79.18561
76.0 0.01316 79.66907 79.66877
76.0 0.01316 80.15549 80.15517
75.0 0.01333 80.64505 80.64476
75.0 0.01333 81.13778 81.13746
74.0 0.01351 81.63361 81.63329
74.0 0.01351 82.13245 82.13215
75.0 0.01333 82.63439 82.63409
75.0 0.01333 83.13940 83.13907
76.0 0.01316 83.64730 83.64700
76.0 0.01316 84.15824 84.15794
76.0 0.01316 84.67211 84.67178
76.0 0.01316 85.18882 85.18849
76.0 0.01316 85.70847 85.70814
77.0 0.01299 86.23090 86.23057
77.0 0.01299 86.75615 86.75581
77.0 0.01299 87.28423 87.28390
78.0 0.01282 87.81506 87.81474
78.0 0.01282 88.34859 88.34828
78.0 0.01282 88.88486 88.88454
77.0 0.01299 89.42377 89.42344
77.0 0.01299 89.96532 89.96500
78.0 0.01282 90.50951 90.50917
78.0 0.01282 91.05626 91.05595
79.0 0.01266 91.60561 91.60529
80.0 0.01250 92.15746 92.15714
81.0 0.01235 92.71181 92.71148
82.0 0.01220 93.26868 93.26836
83.0 0.01205 93.82792 93.82761
83.0 0.01205 94.38966 94.38934
84.0 0.01190 94.95379 94.95346
85.0 0.01176 95.52024 95.51992
85.0 0.01176 96.08907 96.08871
86.0 0.01163 96.66021 96.65991
87.0 0.01149 97.23362 97.23331
87.0 0.01149 97.80935 97.80901
87.0 0.01149 98.38727 98.38693
87.0 0.01149 98.96736 98.96703
87.0 0.01149 99.54974 99.54943
87.0 0.01149 100.13422 100.13390
87.0 0.01149 100.72083 100.72050
88.0 0.01136 101.30955 101.30923
88.0 0.01136 101.90032 101.90004
88.0 0.01136 102.49318 102.49287
88.0 0.01136 103.08812 103.08780
87.0 0.01149 103.68498 103.68467
87.0 0.01149 104.28386 104.28354
87.0 0.01149 104.88474 104.88441
89.0 0.01124 105.48747 105.48714
91.0 0.01099 106.09212 106.09180
93.0 0.01075 106.69868 106.69835
95.0 0.01053 107.30709 107.30672
96.0 0.01042 107.91734 107.91702
96.0 0.01042 108.52943 108.52908
95.0 0.01053 109.14320 109.14288
95.0 0.01053 109.75883 109.75851
95.0 0.01053 110.37615 110.37580
96.0 0.01042 110.99515 110.99485
98.0 0.01020 111.61592 111.61559
100.0 0.01000 112.23833 112.23799
102.0 0.00980 112.86236 112.86201
103.0 0.00971 113.48802 113.48772
104.0 0.00962 114.11525 114.11491
104.0 0.00962 114.74409 114.74373
104.0 0.00962 115.37445 115.37412
104.0 0.00962 116.00635 116.00600
104.0 0.00962 116.63974 116.63943
105.0 0.00952 117.27464 117.27432
105.0 0.00952 117.91095 117.91063
106.0 0.00943 118.54877 118.54842
106.0 0.00943 119.18791 119.18759
107.0 0.00935 119.82852 119.82817
108.0 0.00926 120.47046 120.47015
110.0 0.00909 121.11374 132.72163
112.0 0.00893 121.75832 134.25848
114.0 0.00877 122.40428 135.90271
117.0 0.00855 123.05145 137.67130
121.0 0.00826 123.69989 139.58540
124.0 0.00806 124.34964 141.67036
128.0 0.00781 125.00050 143.95752
132.0 0.00758 125.65266 146.48653
137.0 0.00730 126.30592 149.30846
144.0 0.00694 126.96035 152.49399
152.0 0.00658 127.61596 156.15141
153.0 0.00654 128.27261 168.53491
156.0 0.00641 128.93033 174.47832
163.0 0.00613 129.58922 182.23282
173.0 0.00578 130.24908 193.24379
187.0 0.00535 130.90999 210.23880
207.0 0.00483 131.57195 237.98834
247.0 0.00405 132.23482 284.06247
306.0 0.003268 132.89870 359.16324
423.0 0.002364 133.56355 476.31607
580.0 0.001724 134.22923 648.31305
806.0 0.001241 134.89595 883.27966
1071.0 0.000934 135.56349 1179.08777
1450.0 0.000690 136.23189 1518.40991
1731.0 0.000578 136.90118 1866.33142
2190.0 0.000457 137.57126 2172.10669
2417.0 0.000414 138.24214 2378.81567
2523.0 0.000396 138.91389 2444.14600
2432.0 0.000411 139.58636 2363.24536
2295.0 0.000436 140.25955 2171.27344
2033.0 0.000492 140.93353 1925.97034
1755.0 0.000570 141.60814 1689.40088
1508.0 0.000663 142.28351 1513.29370
1412.0 0.000708 142.95958 1428.52356
1416.0 0.000706 143.63623 1440.16064
1492.0 0.000670 144.31360 1528.30957
1658.0 0.000603 144.99162 1652.96655
1772.0 0.000564 145.67010 1762.46875
1845.0 0.000542 146.34923 1807.49573
1792.0 0.000558 147.02904 1759.34143
1684.0 0.000594 147.70923 1619.95398
1449.0 0.000690 148.39008 1414.37024
1201.0 0.000833 149.07144 1177.02136
956.0 0.001046 149.75319 941.05078
719.0 0.001391 150.43550 731.16949
548.0 0.001825 151.11826 560.77136
405.0 0.002469 151.80141 432.92285
323.0 0.003096 152.48500 343.40561
271.0 0.00369 153.16907 284.34872
225.0 0.00444 153.85349 247.19391
224.0 0.00446 154.53825 224.50966
222.0 0.00450 155.22348 210.74101
221.0 0.00452 155.90891 202.18109
220.0 0.00455 156.59473 196.57191
218.0 0.00459 157.28085 181.22662
216.0 0.00463 157.96725 179.06905
214.0 0.00467 158.65395 177.47313
212.0 0.00472 159.34093 176.25978
210.0 0.00476 160.02815 175.33012
209.0 0.00478 160.71548 174.62354
209.0 0.00478 161.40312 174.09854
210.0 0.00476 162.09097 173.72452
210.0 0.00476 162.77890 173.47742
212.0 0.00472 163.46713 173.33791
213.0 0.00469 164.15547 173.29027
214.0 0.00467 164.84383 164.84349
215.0 0.00465 165.53238 165.53209
216.0 0.00463 166.22104 166.22075
217.0 0.00461 166.90970 166.90941
218.0 0.00459 167.59853 167.59825
219.0 0.00457 168.28743 168.28714
220.0 0.00455 168.97629 168.97600
221.0 0.00452 169.66519 169.66489
221.0 0.00452 170.35411 170.35382
222.0 0.00450 171.04297 171.04269
223.0 0.00448 171.73190 171.73158
223.0 0.00448 172.42075 172.42044
224.0 0.00446 173.10956 173.10925
225.0 0.00444 173.79822 173.79794
227.0 0.00441 174.48694 174.48662
228.0 0.00439 175.17545 175.17519
229.0 0.00437 175.86389 175.86363
229.0 0.00437 176.55226 176.55197
228.0 0.00439 177.24042 177.24013
227.0 0.00441 177.92844 177.92812
226.0 0.00442 178.61632 178.61604
226.0 0.00442 179.30406 179.30379
226.0 0.00442 179.99149 179.99120
226.0 0.00442 180.67880 180.67848
227.0 0.00441 181.36589 181.36560
227.0 0.00441 182.05263 182.05234
228.0 0.00439 182.73927 182.73897
230.0 0.00435 183.42560 183.42531
231.0 0.00433 184.11160 184.11131
233.0 0.00429 184.79735 184.79712
235.0 0.00426 185.48288 185.48257
236.0 0.00424 186.16794 186.16765
237.0 0.00422 186.85275 186.85251
237.0 0.00422 187.53726 187.53702
236.0 0.00424 188.22139 188.22112
236.0 0.00424 188.90511 188.90482
235.0 0.00426 189.58852 189.58821
234.0 0.00427 190.27147 190.27118
234.0 0.00427 190.95406 190.95378
235.0 0.00426 191.63620 191.63594
237.0 0.00422 192.31796 192.31769
239.0 0.00418 192.99921 192.99892
240.0 0.00417 193.68007 193.67981
242.0 0.00413 194.36041 194.36014
242.0 0.00413 195.04033 195.04007
242.0 0.00413 195.71973 195.71945
242.0 0.00413 196.39862 196.39838
241.0 0.00415 197.07698 197.07671
241.0 0.00415 197.75488 197.75461
240.0 0.00417 198.43224 198.43198
239.0 0.00418 199.10898 199.10870
238.0 0.00420 199.78517 199.78488
238.0 0.00420 200.46085 200.46060
237.0 0.00422 201.13583 201.13557
238.0 0.00420 201.81036 201.81006
239.0 0.00418 202.48425 202.48399
239.0 0.00418 203.15742 203.15718
240.0 0.00417 203.83002 203.82977
240.0 0.00417 204.50208 204.50179
239.0 0.00418 205.17331 205.17305
238.0 0.00420 205.84402 205.84378
237.0 0.00422 206.51407 206.51378
237.0 0.00422 207.18330 207.18307
238.0 0.00420 207.85190 207.85164
240.0 0.00417 208.51985 208.51959
242.0 0.00413 209.18703 209.18678
244.0 0.00410 209.85350 209.85323
245.0 0.00408 210.51921 210.51900
245.0 0.00408 211.18422 211.18399
245.0 0.00408 211.84843 211.84816
244.0 0.00410 212.51190 212.51166
243.0 0.00412 213.17456 213.17433
242.0 0.00413 213.83649 213.83624
242.0 0.00413 214.49759 214.49734
242.0 0.00413 215.15788 215.15761
243.0 0.00412 215.81734 215.81709
243.0 0.00412 216.47603 216.47578
244.0 0.00410 217.13385 217.13365
243.0 0.00412 217.79080 217.79056
243.0 0.00412 218.44695 218.44670
242.0 0.00413 219.10219 219.10194
241.0 0.00415 219.75650 219.75629
241.0 0.00415 220.41005 220.40982
242.0 0.00413 221.06270 221.06244
243.0 0.00412 221.71432 221.71407
244.0 0.00410 222.36513 222.36487
246.0 0.00407 223.01501 223.01479
247.0 0.00405 223.66386 223.66364
248.0 0.00403 224.31190 224.31168
248.0 0.00403 224.95898 224.95876
247.0 0.00405 225.60504 225.60484
246.0 0.00407 226.25017 226.24992
245.0 0.00408 226.89432 226.89409
245.0 0.00408 227.53749 227.53725
245.0 0.00408 228.17966 228.17944
246.0 0.00407 228.82083 228.82059
247.0 0.00405 229.46100 229.46080
247.0 0.00405 230.10014 230.09988
247.0 0.00405 230.73831 230.73807
247.0 0.00405 231.37535 231.37515
247.0 0.00405 232.01140 232.01120
247.0 0.00405 232.64642 232.64621
248.0 0.00403 233.28035 233.28012
249.0 0.00402 233.91322 233.91301
251.0 0.00398 234.54506 234.54480
254.0 0.00394 235.17581 235.17558
256.0 0.00391 235.80537 235.80513
256.0 0.00391 236.43391 236.43369
257.0 0.00389 237.06136 237.06114
257.0 0.00389 237.68764 237.68739
256.0 0.00391 238.31282 238.31262
256.0 0.00391 238.93694 238.93671
256.0 0.00391 239.55981 239.55960
257.0 0.00389 240.18159 240.18140
258.0 0.00388 240.80231 240.80205
259.0 0.00386 241.42169 241.42145
260.0 0.00385 242.04002 242.03981
261.0 0.00383 242.65718 242.65695
262.0 0.00382 243.27309 243.27289
261.0 0.00383 243.88785 243.88763
260.0 0.00385 244.50146 244.50127
257.0 0.00389 245.11383 245.11360
255.0 0.00392 245.72498 245.72476
254.0 0.00394 246.33495 246.33470
253.0 0.00395 246.94370 246.94350
253.0 0.00395 247.55115 247.55095
254.0 0.00394 248.15747 248.15724
254.0 0.00394 248.76244 248.76222
254.0 0.00394 249.36620 249.36601
254.0 0.00394 249.96875 249.96855
254.0 0.00394 250.57002 250.56979
254.0 0.00394 251.16997 251.16978
254.0 0.00394 251.76872 251.76854
255.0 0.00392 252.36617 252.36591
256.0 0.00391 252.96228 252.96208
258.0 0.00388 253.55716 253.55693
258.0 0.00388 254.15076 254.15051
259.0 0.00386 254.74294 254.74274
260.0 0.00385 255.33391 255.33371
261.0 0.00383 255.92358 255.92336
261.0 0.00383 256.51181 282.86682
261.0 0.00383 257.09875 284.94855
261.0 0.00383 257.68448 287.15881
262.0 0.00382 258.26868 289.51242
264.0 0.00379 258.85168 292.02768
267.0 0.00375 259.43329 294.72467
272.0 0.00368 260.01346 297.62656
277.0 0.00361 260.59235 300.76154
282.0 0.00355 261.16992 304.16156
287.0 0.003484 261.74603 307.86404
293.0 0.003413 262.32074 311.91397
298.0 0.003356 262.89413 316.36478
304.0 0.003289 263.46613 321.28024
309.0 0.003236 264.03668 326.73914
315.0 0.003175 264.60590 332.84058
320.0 0.003125 265.17365 339.71271
326.0 0.003067 265.74002 347.53317
333.0 0.003003 266.30493 356.56091
342.0 0.002924 266.86850 367.19269
355.0 0.002817 267.43060 380.06287
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92.0 0.01087 87.70613 100.64266
92.0 0.01087 87.66402 100.51566
93.0 0.01075 87.62141 100.38089
94.0 0.01064 87.57821 100.22057
95.0 0.01053 87.53447 100.07166
96.0 0.01042 87.49018 99.92146
97.0 0.01031 87.44531 99.75684
98.0 0.01020 87.39989 99.59209
98.0 0.01020 87.35385 99.41442
98.0 0.01020 87.30726 99.24073
98.0 0.01020 87.26009 99.06589
98.0 0.01020 87.21230 98.88998
98.0 0.01020 87.16393 98.71112
98.0 0.01020 87.11493 98.53173
97.0 0.01031 87.06532 98.36738
97.0 0.01031 87.01509 98.18312
96.0 0.01042 86.96423 97.99850
96.0 0.01042 86.91275 97.81223
96.0 0.01042 86.86064 97.61767
96.0 0.01042 86.80788 97.41364
96.0 0.01042 86.75445 97.18535
97.0 0.01031 86.70036 96.98029
96.0 0.01042 86.64565 96.76664
96.0 0.01042 86.59025 96.54900
95.0 0.01053 86.53418 96.32915
95.0 0.01053 86.47745 96.08485
95.0 0.01053 86.41997 95.85345
96.0 0.01042 86.36182 95.61613
97.0 0.01031 86.30300 95.40256
98.0 0.01020 86.24345 95.18741
98.0 0.01020 86.18317 94.97676
97.0 0.01031 86.12216 94.81314
96.0 0.01042 86.06049 94.63232
95.0 0.01053 85.99803 94.45741
95.0 0.01053 85.93488 94.29537
95.0 0.01053 85.87092 94.14645
96.0 0.01042 85.80624 94.01147
96.0 0.01042 85.74081 93.89022
97.0 0.01031 85.67458 93.79541
97.0 0.01031 85.60757 93.70092
96.0 0.01042 85.53979 93.61903
96.0 0.01042 85.47126 93.54746
95.0 0.01053 85.40189 93.48631
94.0 0.01064 85.33170 93.43377
94.0 0.01064 85.26075 93.38634
94.0 0.01064 85.18896 93.36639
94.0 0.01064 85.11635 93.33372
94.0 0.01064 85.04292 93.29850
94.0 0.01064 84.96863 93.26559
94.0 0.01064 84.89351 93.23478
94.0 0.01064 84.81748 93.20752
93.0 0.01075 84.74066 93.18172
93.0 0.01075 84.66294 93.16432
94.0 0.01064 84.58437 93.14502
95.0 0.01053 84.50489 93.13677
96.0 0.01042 84.42448 93.12693
96.0 0.01042 84.34322 93.12246
97.0 0.01031 84.26107 93.12327
96.0 0.01042 84.17799 93.14248
95.0 0.01053 84.09398 93.15253
95.0 0.01053 84.00907 93.16682
95.0 0.01053 83.92318 93.18224
96.0 0.01042 83.83634 93.19859
96.0 0.01042 83.74859 93.21479
97.0 0.01031 83.65985 93.23335
96.0 0.01042 83.57014 93.24380
96.0 0.01042 83.47948 93.25269
95.0 0.01053 83.38776 93.25659
94.0 0.01064 83.29511 93.24969
94.0 0.01064 83.20145 93.22814
94.0 0.01064 83.10680 93.20488
94.0 0.01064 83.01111 93.17059
95.0 0.01053 82.91441 93.12525
96.0 0.01042 82.81666 93.04053
96.0 0.01042 82.71781 92.97150
96.0 0.01042 82.61797 92.89041
96.0 0.01042 82.51710 92.79629
97.0 0.01031 82.41512 92.68985
97.0 0.01031 82.31202 92.57204
97.0 . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139145122
