#------------------------------------------------------------------------------
#$Date: 2025-08-22 15:50:14 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/70/7207071.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_7207071
loop_
_publ_author_name
'Chattopadhyay, Basab'
'Ghosh, Soumen'
'Mondal, Swastik'
'Mukherjee, Monika'
'Mukherjee, Alok K.'
_publ_section_title
;
 Structural study of three o-hydroxyacetophenone derivatives using X-ray
 powder diffraction: interplay of weak intermolecular interactions
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              837
_journal_paper_doi               10.1039/c1ce05920c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C17 H18 O3'
_chemical_formula_weight         270.33
_chemical_name_common
'from D:/swastik/orpow/ORG1/Newdata/ORG1INI_1.xtl'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2011-02-10T14:36
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2011-02-10T14:36 Initial CIF as created by GSAS2CIF

2011-02-11 # Formatted by publCIF
;
_cell_angle_alpha                90.0
_cell_angle_beta                 102.952(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.207(6)
_cell_length_b                   16.487(8)
_cell_length_c                   7.495(4)
_cell_measurement_temperature    295
_cell_volume                     1470.0(13)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_monochromator  germanium
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu Ka1'
_diffrn_radiation_wavelength     1.54056
_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
2011-02-10T14:36|ORG1_B|Swastik_mondal|Bruker_D8_advance
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colorless
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        100.78
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        4790
_pd_meas_scan_method             step
_pd_phase_name
'from D:/swastik/orpow/ORG1/Newdata/ORG1INI_1.xtl'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        100.78
_pd_proc_2theta_range_min        5.0
_pd_proc_info_datetime           2011-02-10T14:36:36
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 1 with 36 terms.
Shifted Chebyshev function of 1st kind
1: 425.267 2: -289.565 3: 80.2934 4: 58.3221
5: -81.5979 6: 70.8047 7: -49.6418 8: 29.2475
9: 7.93408 10: -17.5249 11: 7.58534 12: -23.3024
13: 49.9480 14: -54.8413 15: 15.5559 16: 29.1229
17: -51.0638 18: 35.3370 19: -10.4248 20: -13.0780
21: 25.2802 22: -20.9877 23: 5.20007 24: 4.66622
25: -6.19069 26: 3.69591 27: 3.27604 28: -0.976883
29: 3.72417 30: -0.828997 31: 1.88089 32: -5.87788
33: 4.71537 34: -7.77340 35: 6.11515 36: -2.52093
;
_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        0.0579
_pd_proc_ls_prof_wR_expected     0.0343
_pd_proc_ls_prof_wR_factor       0.0855
_pd_proc_number_of_points        4790
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   2.58
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_restraints     122
_refine_ls_R_Fsqd_factor         0.12078
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.021
_reflns_d_resolution_low         11.896
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              -7
_reflns_number_total             1449
_cod_data_source_file            c1ce05920c.txt
_cod_data_source_block           ORG1_B_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 (60
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 (67 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7207071
#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,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x,-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
O O1 1.0167(7) 0.3413(5) 0.1850(11) 1.0 Uiso 0.04 4
O O2 1.3511(5) 0.51735(34) 0.3869(8) 1.0 Uiso 0.04 4
O O3 0.8920(5) 0.56496(33) 0.2333(9) 1.0 Uiso 0.04 4
C C1 1.0487(4) 0.47761(33) 0.2568(7) 1.0 Uiso 0.04 4
C C6 1.16541(33) 0.46594(27) 0.2944(6) 1.0 Uiso 0.04 4
C C5 1.2378(4) 0.53106(29) 0.3492(7) 1.0 Uiso 0.04 4
C C4 1.1942(4) 0.60844(28) 0.3664(7) 1.0 Uiso 0.04 4
C C3 1.0775(4) 0.62064(26) 0.3281(6) 1.0 Uiso 0.04 4
C C2 1.0048(5) 0.55458(31) 0.2725(7) 1.0 Uiso 0.04 4
C C11 0.84811(32) 0.64158(24) 0.1784(5) 1.0 Uiso 0.04 4
C C12 0.7253(4) 0.65162(30) 0.1273(7) 1.0 Uiso 0.04 4
C C13 0.67883(34) 0.71336(33) 0.0094(8) 1.0 Uiso 0.04 4
C C14 0.56295(32) 0.7207(4) -0.0436(10) 1.0 Uiso 0.04 4
C C15 0.49463(34) 0.66737(33) 0.0217(9) 1.0 Uiso 0.04 4
C C16 0.54162(34) 0.6065(4) 0.1406(9) 1.0 Uiso 0.04 4
C C17 0.65693(32) 0.59960(34) 0.1952(9) 1.0 Uiso 0.04 4
C C7 0.9738(4) 0.4059(4) 0.1986(8) 1.0 Uiso 0.04 4
C C8 0.84883(29) 0.41732(21) 0.1304(5) 1.0 Uiso 0.04 4
C C9 1.39204(28) 0.43810(22) 0.3669(5) 1.0 Uiso 0.04 4
C C10 1.27359(29) 0.67773(21) 0.4323(4) 1.0 Uiso 0.04 4
H H6 1.19465 0.41455 0.28074 1.0 Uiso 0.06 4
H H3 1.04829 0.67197 0.34001 1.0 Uiso 0.06 4
H H11A 0.87746 0.65751 0.07361 1.0 Uiso 0.06 4
H H11B 0.87769 0.67918 0.27619 1.0 Uiso 0.06 4
H H13 0.72543 0.75082 -0.03075 1.0 Uiso 0.06 4
H H14 0.53143 0.76261 -0.12088 1.0 Uiso 0.06 4
H H15 0.41653 0.67362 -0.01066 1.0 Uiso 0.06 4
H H16 0.49564 0.57113 0.18624 1.0 Uiso 0.06 4
H H17 0.6885 0.55936 0.27689 1.0 Uiso 0.06 4
H H8A 0.83274 0.43155 0.0027 1.0 Uiso 0.06 4
H H8B 0.82335 0.46007 0.1982 1.0 Uiso 0.06 4
H H8C 0.81002 0.36801 0.1457 1.0 Uiso 0.06 4
H H9A 1.33498 0.39908 0.37367 1.0 Uiso 0.06 4
H H9B 1.45731 0.42807 0.46266 1.0 Uiso 0.06 4
H H9C 1.41203 0.43362 0.25014 1.0 Uiso 0.06 4
H H10A 1.31795 0.66535 0.55201 1.0 Uiso 0.06 4
H H10B 1.23094 0.72629 0.43847 1.0 Uiso 0.06 4
H H10C 1.32174 0.68568 0.3492 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
O 12.0 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
C 68.0 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
H 72.0 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
C5 O2 C9 119.6(4) 1_555 1_555 n
C2 O3 C11 118.9(4) 1_555 1_555 n
C6 C1 C2 120.08(32) 1_555 1_555 n
C6 C1 C7 118.44(30) 1_555 1_555 n
C2 C1 C7 121.48(32) 1_555 1_555 n
C1 C6 C5 120.17(29) 1_555 1_555 n
C1 C6 H6 119.90(33) 1_555 1_555 n
C5 C6 H6 119.92(30) 1_555 1_555 n
O2 C5 C6 118.65(30) 1_555 1_555 n
O2 C5 C4 121.31(32) 1_555 1_555 n
C6 C5 C4 120.04(30) 1_555 1_555 n
C5 C4 C3 120.09(29) 1_555 1_555 n
C5 C4 C10 119.43(29) 1_555 1_555 n
C3 C4 C10 120.44(29) 1_555 1_555 n
C4 C3 C2 119.56(29) 1_555 1_555 n
C4 C3 H3 120.3(4) 1_555 1_555 n
C2 C3 H3 120.2(4) 1_555 1_555 n
O3 C2 C1 119.3(4) 1_555 1_555 n
O3 C2 C3 120.65(35) 1_555 1_555 n
C1 C2 C3 120.05(33) 1_555 1_555 n
O3 C11 C12 118.67(32) 1_555 1_555 n
O3 C11 H11A 107.2(4) 1_555 1_555 n
O3 C11 H11B 107.7(4) 1_555 1_555 n
C12 C11 H11A 107.35(33) 1_555 1_555 n
C12 C11 H11B 108.1(4) 1_555 1_555 n
H11A C11 H11B 107.3(4) 1_555 1_555 n
C11 C12 C13 119.85(30) 1_555 1_555 n
C11 C12 C17 120.14(29) 1_555 1_555 n
C13 C12 C17 120.01(30) 1_555 1_555 n
C12 C13 C14 119.58(29) 1_555 1_555 n
C12 C13 H13 119.99(33) 1_555 1_555 n
C14 C13 H13 120.39(34) 1_555 1_555 n
C13 C14 C15 120.22(28) 1_555 1_555 n
C13 C14 H14 119.85(33) 1_555 1_555 n
C15 C14 H14 119.91(34) 1_555 1_555 n
C14 C15 C16 119.86(28) 1_555 1_555 n
C14 C15 H15 120.10(34) 1_555 1_555 n
C16 C15 H15 119.99(35) 1_555 1_555 n
C15 C16 C17 120.06(28) 1_555 1_555 n
C15 C16 H16 119.88(34) 1_555 1_555 n
C17 C16 H16 120.04(33) 1_555 1_555 n
C12 C17 C16 120.23(28) 1_555 1_555 n
C12 C17 H17 119.69(34) 1_555 1_555 n
C16 C17 H17 120.08(34) 1_555 1_555 n
O1 C7 C1 118.4(4) 1_555 1_555 n
O1 C7 C8 120.6(4) 1_555 1_555 n
C1 C7 C8 120.29(33) 1_555 1_555 n
C7 C8 H8A 109.46(35) 1_555 1_555 n
C7 C8 H8B 109.60(32) 1_555 1_555 n
C7 C8 H8C 110.00(32) 1_555 1_555 n
H8A C8 H8B 109.22(34) 1_555 1_555 n
H8A C8 H8C 109.21(33) 1_555 1_555 n
H8B C8 H8C 109.3(4) 1_555 1_555 n
O2 C9 H9A 109.59(33) 1_555 1_555 n
O2 C9 H9B 109.42(34) 1_555 1_555 n
O2 C9 H9C 109.51(34) 1_555 1_555 n
H9A C9 H9B 109.65(33) 1_555 1_555 n
H9A C9 H9C 109.41(34) 1_555 1_555 n
H9B C9 H9C 109.24(33) 1_555 1_555 n
C4 C10 H10A 109.34(31) 1_555 1_555 n
C4 C10 H10B 109.36(29) 1_555 1_555 n
C4 C10 H10C 109.52(31) 1_555 1_555 n
H10A C10 H10B 109.27(32) 1_555 1_555 n
H10A C10 H10C 109.72(33) 1_555 1_555 n
H10B C10 H10C 109.61(33) 1_555 1_555 n
C11 H11A H11B 36.27(22) 1_555 1_555 n
C11 H11B H11A 36.43(23) 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
O1 C7 1.201(5) 1_555 n
O2 C5 1.367(5) 1_555 n
O2 C9 1.419(5) 1_555 n
O3 C2 1.352(5) 1_555 n
O3 C11 1.398(5) 1_555 n
C1 C6 1.402(5) 1_555 n
C1 C2 1.393(5) 1_555 n
C1 C7 1.499(5) 1_555 n
C6 C1 1.402(5) 1_555 n
C6 C5 1.393(5) 1_555 n
C6 H6 0.934(4) 1_555 n
C5 O2 1.367(5) 1_555 n
C5 C6 1.393(5) 1_555 n
C5 C4 1.399(5) 1_555 n
C4 C5 1.399(5) 1_555 n
C4 C3 1.404(5) 1_555 n
C4 C10 1.508(5) 1_555 n
C3 C4 1.404(5) 1_555 n
C3 C2 1.408(5) 1_555 n
C3 H3 0.930(4) 1_555 n
C2 O3 1.352(5) 1_555 n
C2 C1 1.393(5) 1_555 n
C2 C3 1.408(5) 1_555 n
C11 O3 1.398(5) 1_555 n
C11 C12 1.471(4) 1_555 n
C11 H11A 0.970(4) 1_555 n
C11 H11B 0.966(4) 1_555 n
C12 C11 1.471(4) 1_555 n
C12 C13 1.383(5) 1_555 n
C12 C17 1.372(5) 1_555 n
C13 C12 1.383(5) 1_555 n
C13 C14 1.386(4) 1_555 n
C13 H13 0.934(4) 1_555 n
C14 C13 1.386(4) 1_555 n
C14 C15 1.375(4) 1_555 n
C14 H14 0.928(4) 1_555 n
C15 C14 1.375(4) 1_555 n
C15 C16 1.379(4) 1_555 n
C15 H15 0.935(4) 1_555 n
C16 C15 1.379(4) 1_555 n
C16 C17 1.380(4) 1_555 n
C16 H16 0.926(4) 1_555 n
C17 C12 1.372(5) 1_555 n
C17 C16 1.380(4) 1_555 n
C17 H17 0.926(4) 1_555 n
C7 O1 1.201(5) 1_555 n
C7 C1 1.499(5) 1_555 n
C7 C8 1.508(5) 1_555 n
C8 C7 1.508(5) 1_555 n
C8 H8A 0.9619(35) 1_555 n
C8 H8B 0.961(4) 1_555 n
C8 H8C 0.961(4) 1_555 n
C9 O2 1.419(5) 1_555 n
C9 H9A 0.9578(35) 1_555 n
C9 H9B 0.9597(33) 1_555 n
C9 H9C 0.9624(34) 1_555 n
C10 C4 1.508(5) 1_555 n
C10 H10A 0.9602(33) 1_555 n
C10 H10B 0.9617(34) 1_555 n
C10 H10C 0.9563(33) 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
605.0 0.001653 643.93787 643.95044
599.0 0.001669 627.70844 627.71759
592.0 0.001689 613.58820 613.59399
582.0 0.001718 601.39880 601.40179
573.0 0.001745 590.97321 590.97412
564.0 0.001773 582.15515 582.15424
558.0 0.001792 574.79846 574.79602
556.0 0.001799 568.76685 568.76282
557.0 0.001795 563.93201 563.92700
563.0 0.001776 560.17505 560.16925
573.0 0.001745 557.38501 557.37860
585.0 0.001709 555.45874 555.45233
598.0 0.001672 554.30011 554.29333
610.0 0.001639 553.82050 553.81366
620.0 0.001613 553.93677 553.93005
624.0 0.001603 554.57349 554.56702
623.0 0.001605 555.65991 555.65369
616.0 0.001623 557.13049 557.12500
603.0 0.001658 558.92651 558.92133
587.0 0.001704 560.99274 560.98798
570.0 0.001754 563.27875 563.27435
555.0 0.001802 565.73914 565.73547
544.0 0.001838 568.33197 568.32886
540.0 0.001852 571.01941 571.01691
543.0 0.001842 573.76715 573.76532
556.0 0.001799 576.54437 576.54309
577.0 0.001733 579.32318 579.32257
605.0 0.001653 582.07935 582.07922
637.0 0.001570 584.79016 584.79059
669.0 0.001495 587.43665 587.43774
605.0 0.001653 590.00214 590.00342
599.0 0.001669 592.47113 592.47296
592.0 0.001689 594.83142 594.83386
582.0 0.001718 597.07269 597.07544
573.0 0.001745 599.18549 599.18860
564.0 0.001773 601.16229 601.16602
558.0 0.001792 602.99829 603.00201
556.0 0.001799 604.68842 604.69232
557.0 0.001795 606.22998 606.23438
563.0 0.001776 607.62109 607.62543
573.0 0.001745 608.86072 608.86530
585.0 0.001709 609.94958 609.95441
598.0 0.001672 610.88867 610.89313
610.0 0.001639 611.67950 611.68451
620.0 0.001613 612.32526 612.32996
624.0 0.001603 612.82904 612.83356
623.0 0.001605 613.19470 613.19946
616.0 0.001623 613.42688 613.43134
603.0 0.001658 613.53040 613.53485
587.0 0.001704 613.51013 613.51459
605.0 0.001653 613.37225 613.37628
599.0 0.001669 613.12201 613.12622
592.0 0.001689 612.76624 612.76978
582.0 0.001718 612.31049 612.31378
573.0 0.001745 611.76184 611.76495
564.0 0.001773 611.12640 611.12946
558.0 0.001792 610.41119 610.41388
556.0 0.001799 609.62274 609.62482
557.0 0.001795 608.76782 608.76965
563.0 0.001776 607.85284 607.85437
573.0 0.001745 606.88458 606.88593
585.0 0.001709 605.87006 605.87091
598.0 0.001672 604.81512 604.81555
610.0 0.001639 603.72656 603.72675
620.0 0.001613 602.61047 602.61017
624.0 0.001603 601.47302 601.47260
623.0 0.001605 600.32031 600.31940
616.0 0.001623 599.15820 599.15668
603.0 0.001658 597.99188 597.99023
587.0 0.001704 596.82745 596.82520
570.0 0.001754 595.66956 595.66699
555.0 0.001802 594.52356 594.52087
544.0 0.001838 593.39447 593.39136
540.0 0.001852 592.28644 592.28290
543.0 0.001842 591.20441 591.20062
556.0 0.001799 590.15228 590.14832
577.0 0.001733 589.13416 589.12994
605.0 0.001653 588.15375 588.14911
637.0 0.001570 587.21484 587.20990
669.0 0.001495 586.32031 586.31506
697.0 0.001435 585.47369 585.46808
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1454.0 0.000688 587.55298 1326.80566
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479.0 0.002088 561.50409 571.97552
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2037.0 0.000491 549.51984 1918.11206
2462.0 0.000406 549.12878 2360.59326
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3402.0 0.0002939 548.40649 3356.19092
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2403.0 0.000416 558.78424 1884.50525
2814.0 0.000355 559.48535 2417.49902
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3910.0 0.0002558 560.93774 3834.87427
4588.0 0.0002180 561.68927 4672.12695
5324.0 0.0001878 562.45709 5536.15723
6076.0 0.0001646 563.24115 6367.28467
6785.0 0.0001474 564.04169 7101.18262
7382.0 0.0001355 564.85828 7676.40332
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7983.0 0.0001253 566.54004 8157.25146
7897.0 0.0001266 567.40448 8008.97461
7545.0 0.0001325 568.28467 7604.84961
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6216.0 0.0001609 570.09204 6219.40234
5390.0 0.0001855 571.01874 5382.23047
4570.0 0.0002188 571.96051 4550.13281
3830.0 0.0002611 572.91748 3788.61548
3224.0 0.0003102 573.88953 3150.70752
2781.0 0.000360 574.87622 2677.03784
2511.0 0.000398 575.87762 2396.75195
2416.0 0.000414 576.89374 2328.06689
2495.0 0.000401 577.92413 2477.47656
2748.0 0.000364 578.96857 2837.17212
3169.0 0.0003156 580.02740 3381.23315
3746.0 0.0002670 581.10016 4062.29004
4440.0 0.0002252 582.18677 4811.07715
5187.0 0.0001928 583.28699 5541.03271
5900.0 0.0001695 584.40057 6158.71729
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4418.0 0.0002263 592.56293 4051.52100
3508.0 0.0002851 593.77954 3269.39038
2665.0 0.000375 595.00781 2570.32520
1951.0 0.000513 596.24829 1960.14868
1390.0 0.000719 597.50061 1509.58057
983.0 0.001017 598.76422 1180.20313
707.0 0.001414 600.03937 953.38007
535.0 0.001869 601.32599 806.01593
438.0 0.002283 602.62360 715.65625
397.0 0.002519 603.93182 663.42908
394.0 0.002538 605.25079 635.09961
418.0 0.002392 606.58044 620.84937
461.0 0.002169 607.92065 614.41608
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627.0 0.001595 614.76935 614.74792
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537.0 0.001862 627.66248 630.35797
566.0 0.001767 629.13495 633.21161
601.0 0.001664 630.61493 637.25317
640.0 0.001563 632.10187 643.37402
681.0 0.001468 633.59583 652.95526
723.0 0.001383 635.09613 667.97906
767.0 0.001304 636.60303 691.06860
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1187.0 0.000842 645.76813 1144.12769
1301.0 0.000769 647.31451 1266.96118
1423.0 0.000703 648.86566 1385.74939
1546.0 0.000647 650.42108 1488.34216
1659.0 0.000603 651.98090 1562.80627
1753.0 0.000570 653.54486 1599.71497
1815.0 0.000551 655.11298 1599.49438
1839.0 0.000544 656.68469 1554.16846
1821.0 0.000549 658.25983 1475.23804
1766.0 0.000566 659.83813 1374.76038
1683.0 0.000594 661.41949 1266.13428
1583.0 0.000632 663.00391 1164.59485
1484.0 0.000674 664.59064 1084.33105
1399.0 0.000715 666.18018 1038.13257
1343.0 0.000745 667.77142 1037.19043
1326.0 0.000754 669.36487 1091.03296
1358.0 0.000736 670.96002 1207.12756
1446.0 0.000692 672.55676 1389.78638
1596.0 0.000627 674.15472 1638.35925
1807.0 0.000553 675.75366 1945.11206
2077.0 0.000481 677.35370 2293.56616
2394.0 0.000418 678.95410 2658.18140
2734.0 0.000366 680.55505 3006.05273
3068.0 0.0003259 682.15619 3300.79395
3358.0 0.0002978 683.75732 3508.15063
3567.0 0.0002803 685.35815 3600.89355
3665.0 0.0002729 686.95862 3570.40894
3632.0 0.0002753 688.55829 3419.76074
3470.0 0.0002882 690.15674 3168.91772
3192.0 0.0003133 691.75464 2848.46777
2830.0 0.000353 693.35065 2492.98315
2422.0 0.000413 694.94550 2135.92090
2009.0 0.000498 696.53851 1804.45068
1624.0 0.000616 698.12939 1516.86975
1292.0 0.000774 699.71814 1282.44080
1025.0 0.000976 701.30420 1102.28418
826.0 0.001211 702.88782 971.98126
691.0 0.001447 704.46826 884.05157
611.0 0.001637 706.04602 830.12280
579.0 0.001727 707.62018 802.38867
589.0 0.001698 709.19092 794.31390
634.0 0.001577 710.75757 800.70605
709.0 0.001410 712.32056 817.40289
808.0 0.001238 713.87903 840.81165
920.0 0.001087 715.43347 862.21271
1034.0 0.000967 716.98328 889.72430
1137.0 0.000880 718.52820 913.43726
1215.0 0.000823 720.06793 930.54364
1260.0 0.000794 721.60254 938.50928
1268.0 0.000789 723.13165 937.20331
1240.0 0.000806 724.65533 928.01318
1182.0 0.000846 726.17255 909.86029
1105.0 0.000905 727.68414 886.69519
1020.0 0.000980 729.18927 861.73071
937.0 0.001067 730.68805 838.27698
867.0 0.001153 732.17957 819.41479
816.0 0.001225 733.66455 807.84991
788.0 0.001269 735.14276 805.92267
786.0 0.001272 736.61322 815.69067
810.0 0.001235 738.07611 838.95251
860.0 0.001163 739.53156 877.11438
932.0 0.001073 740.97900 932.32764
1022.0 0.000978 742.41827 1001.59668
1124.0 0.000890 743.84912 1083.99060
1228.0 0.000814 745.27148 1175.44250
1325.0 0.000755 746.68536 1270.08447
1407.0 0.000711 748.09027 1360.94141
1467.0 0.000682 749.48602 1441.16602
1504.0 0.000665 750.87250 1505.46509
1518.0 0.000659 752.24951 1552.31592
1515.0 0.000660 753.61676 1584.04077
1504.0 0.000665 754.97449 1607.54639
1495.0 0.000669 756.32196 1632.81860
1497.0 0.000668 757.65942 1670.14783
1517.0 0.000659 758.98608 1727.75208
1561.0 0.000641 760.30261 1808.84485
1632.0 0.000613 761.60809 1910.09558
1727.0 0.000579 762.90277 2021.46460
1840.0 0.000543 764.18665 2127.67700
1958.0 0.000511 765.45880 2211.09692
2068.0 0.000484 766.71979 2255.38843
2150.0 0.000465 767.96912 2249.09546
2188.0 0.000457 769.20685 2188.19458
2170.0 0.000461 770.43250 2077.68164
2091.0 0.000478 771.64587 1928.02649
1957.0 0.000511 772.84735 1755.59473
1783.0 0.000561 774.03625 1578.04260
1591.0 0.000629 775.21259 1412.08289
1405.0 0.000712 776.37634 1270.24500
1246.0 0.000803 777.52692 1168.54114
1131.0 0.000884 778.66455 1110.89233
1074.0 0.000931 779.78906 1105.47217
1084.0 0.000923 780.90039 1158.76367
1172.0 0.000853 781.99799 1277.16162
1348.0 0.000742 783.08209 1466.48145
1622.0 0.000617 784.15210 1730.53760
1999.0 0.000500 785.20850 2069.16772
2478.0 0.000404 786.25116 2476.32373
3041.0 0.0003288 787.27905 2938.91626
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237.0 0.00422 230.28098 234.13986
236.0 0.00424 230.75656 234.32291
236.0 0.00424 231.23114 234.52333
237.0 0.00422 231.70459 234.74046
238.0 0.00420 232.17610 234.97278
239.0 0.00418 232.64526 235.21875
240.0 0.00417 233.11185 235.46535
241.0 0.00415 233.57495 235.73868
242.0 0.00413 234.03438 236.02014
242.0 0.00413 234.48936 236.31337
242.0 0.00413 234.93962 236.61455
242.0 0.00413 235.38434 236.92223
241.0 0.00415 235.82329 237.23349
240.0 0.00417 236.25578 237.55194
238.0 0.00420 236.68130 237.87100
236.0 0.00424 237.09959 238.19049
234.0 0.00427 237.50975 238.51323
233.0 0.00429 237.91162 238.83192
231.0 0.00433 238.30446 239.14622
230.0 0.00435 238.68805 239.46150
230.0 0.00435 239.06151 239.77129
230.0 0.00435 239.42479 240.08118
231.0 0.00433 239.77701 240.38470
232.0 0.00431 240.11801 240.67929
234.0 0.00427 240.44736 240.96815
236.0 0.00424 240.76443 241.24820
238.0 0.00420 241.06892 241.51872
240.0 0.00417 241.36040 241.77885
242.0 0.00413 241.63857 242.02831
243.0 0.00412 241.90288 242.25183
244.0 0.00410 242.15306 242.46225
244.0 0.00410 242.38887 242.67877
244.0 0.00410 242.60985 242.88182
243.0 0.00412 242.81583 243.07098
242.0 0.00413 243.00650 243.24551
241.0 0.00415 243.18163 243.40501
240.0 0.00417 243.34079 243.55006
239.0 0.00418 243.48422 243.67677
238.0 0.00420 243.61131 243.79144
238.0 0.00420 243.72227 243.88976
238.0 0.00420 243.81677 243.97301
238.0 0.00420 243.89485 244.02998
239.0 0.00418 243.95638 244.08209
239.0 0.00418 244.00139 244.11667
240.0 0.00417 244.02992 244.13715
241.0 0.00415 244.04195 244.14124
242.0 0.00413 244.03761 244.12823
243.0 0.00412 244.01707 244.10306
244.0 0.00410 243.98039 244.05968
245.0 0.00408 243.92784 244.00060
246.0 0.00407 243.85970 243.92638
246.0 0.00407 243.77614 243.83562
247.0 0.00405 243.67751 243.73157
248.0 0.00403 243.56412 243.61328
248.0 0.00403 243.43640 243.48077
249.0 0.00402 243.29489 243.33493
249.0 0.00402 243.13986 243.17604
250.0 0.00400 242.97203 243.00461
250.0 0.00400 242.79170 242.82085
250.0 0.00400 242.59958 242.62570
250.0 0.00400 242.39632 242.41953
250.0 0.00400 242.18254 242.19957
249.0 0.00402 241.95892 241.97337
247.0 0.00405 241.72626 241.73981
246.0 0.00407 241.48521 241.49722
243.0 0.00412 241.23665 241.24706
241.0 0.00415 240.98132 240.99641
239.0 0.00418 240.72014 240.73322
237.0 0.00422 240.45393 240.46529
235.0 0.00426 240.18364 240.19347
233.0 0.00429 239.91025 239.91866
232.0 0.00431 239.63443 239.63947
232.0 0.00431 239.35744 239.36168
232.0 0.00431 239.08008 239.08360
233.0 0.00429 238.80315 238.80614
234.0 0.00427 238.52798 238.53046
236.0 0.00424 238.25516 238.25713
237.0 0.00422 237.98587 237.98749
239.0 0.00418 237.72090 237.72432
241.0 0.00415 237.46123 237.46382
242.0 0.00413 237.20772 237.20731
243.0 0.00412 236.96107 236.96068
243.0 0.00412 236.72229 236.72202
243.0 0.00412 236.49193 236.49165
242.0 0.00413 236.27071 236.27052
241.0 0.00415 236.05923 236.05908
239.0 0.00418 235.85800 235.85797
238.0 0.00420 235.66742 235.66736
237.0 0.00422 235.48785 235.48790
235.0 0.00426 235.31944 235.31953
235.0 0.00426 235.16212 235.16232
234.0 0.00427 235.01596 235.01620
234.0 0.00427 234.88065 234.88095
234.0 0.00427 234.75574 234.75615
234.0 0.00427 234.64053 234.64104
234.0 0.00427 234.53433 234.53488
235.0 0.00426 234.43590 234.43654
234.0 0.00427 234.34401 234.34467
234.0 0.00427 234.25693 234.25771
234.0 0.00427 234.17287 234.17363
233.0 0.00429 234.08954 234.09029
232.0 0.00431 234.00429 234.00508
231.0 0.00433 233.91431 233.91510
230.0 0.00435 233.81619 233.81686
229.0 0.00437 233.70612 233.70679
228.0 0.00439 233.58002 233.58052
229.0 0.00437 233.43282 233.43323
229.0 0.00437 233.25960 233.25984
231.0 0.00433 233.05428 233.05435
233.0 0.00429 232.81075 232.81052
235.0 0.00426 232.52158 232.52109
238.0 0.00420 232.17950 232.17862
241.0 0.00415 231.77551 231.77425
245.0 . . .
247.0 . . .
250.0 . . .
252.0 . . .
253.0 . . .
253.0 . . .
252.0 . . .
250.0 . . .
248.0 . . .
245.0 . . .
242.0 . . .
239.0 . . .
236.0 . . .
233.0 . . .
231.0 . . .
229.0 . . .
228.0 . . .
228.0 . . .
229.0 . . .
230.0 . . .
232.0 . . .
235.0 . . .
238.0 . . .
241.0 . . .
244.0 . . .
247.0 . . .
249.0 . . .
252.0 . . .
254.0 . . .
255.0 . . .
232.0 . . .
235.0 . . .
238.0 . . .
241.0 . . .
244.0 . . .
247.0 . . .
249.0 . . .
252.0 . . .
254.0 . . .
255.0 . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 10588112
