#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/17/4501722.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_4501722
loop_
_publ_author_name
'Martí-Rujas, Javier'
'Morte-Ródenas, Anabel'
'Guo, Fang'
'Thomas, Nigel'
'Fujii, Kotaro'
'Kariuki, Benson M.'
'Harris, Kenneth D. M.'
_publ_section_title
;
 A Solid-State Dehydration Process in an Organic Material Associated with
 Substantial Hydrogen-Bond Reorganization, Investigated by Powder X-ray
 Diffraction
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3176
_journal_paper_doi               10.1021/cg100330c
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C6 H15 N O2'
_chemical_formula_weight         133.19
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2010-02-05T11:14
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-02-05T11:14  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                66.6999(13)
_cell_angle_beta                 84.6295(15)
_cell_angle_gamma                83.1542(10)
_cell_formula_units_Z            2
_cell_length_a                   6.42596(15)
_cell_length_b                   7.19411(17)
_cell_length_c                   10.04415(26)
_cell_volume                     422.873(18)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_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                     2010-02-05T11:14|TBA-ACETATE||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0167
_pd_meas_2theta_range_max        59.9293
_pd_meas_2theta_range_min        7.6917
_pd_meas_number_of_points        3129
_pd_phase_name
'from C:/data/Tba_Acac/Rietveld/RIETVELD_HADD_1.cif'
_pd_proc_2theta_range_inc        0.0167
_pd_proc_2theta_range_max        59.96237
_pd_proc_2theta_range_min        7.72477
_pd_proc_info_datetime           2010-02-05T11:14:46
_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:    9515.91     2:   -10425.1     3:    3338.13     4:    1.26907    
      5:   -1063.73     6:    723.388     7:    100.924     8:   -552.056    
      9:    499.559    10:   -333.391    11:    89.3579    12:    122.780    
     13:   -71.8137    14:    1.94855    15:   -103.363    16:    177.016    
     17:   -84.0958    18:   -39.8071    19:    98.9055    20:   -106.565    
     21:    61.5119    22:    4.86365    23:   -31.1755    24:    33.9334    
     25:   -56.8087    26:    33.7996    27:   -7.95281    28:   -2.87831    
     29:    11.7540    30:   -17.8772    31:    5.27995    32:    26.9935    
     33:   -24.5103    34:    20.4075    35:   -19.7317    36:    27.6906    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.17941  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.60954, Max=   1.28082
;
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0147
_pd_proc_ls_prof_wR_expected     0.0101
_pd_proc_ls_prof_wR_factor       0.0207
_pd_proc_number_of_points        3129
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.11
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_restraints     62
_refine_ls_R_Fsqd_factor         0.08426
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.551
_reflns_d_resolution_low         9.213
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              -4
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             242
_cod_data_source_file            cg100330c_si_001.cif
_cod_data_source_block           TBA-ACETATE_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 2.4.2 from 2011-04-26 (29
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 2.4.2 from 2011-04-26 (39 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        422.873(23)
_cod_database_code               4501722
#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
-1 -x,-y,-z
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 C1 0.7828(5) 0.1524(4) 0.69856(31) 1.0 Uiso 0.1219(17) 2
C C2 1.0081(6) 0.0959(9) 0.6574(6) 1.0 Uiso 0.1219(17) 2
C C3 0.6316(6) 0.0596(7) 0.6409(6) 1.0 Uiso 0.1219(17) 2
C C4 0.7486(8) 0.0905(7) 0.8611(4) 1.0 Uiso 0.1219(17) 2
N N5 0.7382(8) 0.3797(4) 0.6314(5) 1.0 Uiso 0.1219(17) 2
C C6 0.1818(5) 0.53099(35) 0.75901(31) 1.0 Uiso 0.1149(17) 2
C C7 0.2756(7) 0.5535(7) 0.8829(4) 1.0 Uiso 0.1149(17) 2
O O8 0.3034(7) 0.4881(6) 0.6684(5) 1.0 Uiso 0.1149(17) 2
O O9 -0.0139(5) 0.5581(6) 0.7518(5) 1.0 Uiso 0.1149(17) 2
H H10 1.1020(33) 0.178(7) 0.678(5) 1.0 Uiso 0.1828(25) 2
H H11 1.046(4) -0.0483(26) 0.714(4) 1.0 Uiso 0.1828(25) 2
H H12 1.0210(34) 0.121(9) 0.5538(14) 1.0 Uiso 0.1828(25) 2
H H13 0.4875(25) 0.112(11) 0.657(6) 1.0 Uiso 0.1828(25) 2
H H14 0.662(7) 0.096(13) 0.5367(17) 1.0 Uiso 0.1828(25) 2
H H15 0.647(8) -0.0886(12) 0.692(7) 1.0 Uiso 0.1828(25) 2
H H16 0.6024(30) 0.129(8) 0.8842(16) 1.0 Uiso 0.1828(25) 2
H H17 0.779(10) -0.0569(13) 0.9099(5) 1.0 Uiso 0.1828(25) 2
H H18 0.842(8) 0.160(7) 0.8944(8) 1.0 Uiso 0.1828(25) 2
H H19 0.618(6) 0.4139(29) 0.664(10) 1.0 Uiso 0.1828(25) 2
H H20 0.834(8) 0.4357(35) 0.653(11) 1.0 Uiso 0.1828(25) 2
H H21 0.738(17) 0.4193(10) 0.5387(8) 1.0 Uiso 0.1828(25) 2
H H22 0.4157(29) 0.601(7) 0.8522(9) 1.0 Uiso 0.1723(26) 2
H H23 0.186(5) 0.652(5) 0.9122(29) 1.0 Uiso 0.1723(26) 2
H H24 0.286(7) 0.4219(25) 0.9652(27) 1.0 Uiso 0.1723(26) 2
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 12.0 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
N 2.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
O 4.0 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 30.0 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
C2 C1 C3 110.45(22) 1_555 1_555 n
C2 C1 C4 111.34(22) 1_555 1_555 n
C2 C1 N5 108.97(21) 1_555 1_555 n
C3 C1 C4 111.25(23) 1_555 1_555 n
C3 C1 N5 108.14(23) 1_555 1_555 n
C4 C1 N5 106.53(24) 1_555 1_555 n
C1 C2 H10 109.5(11) 1_555 1_555 n
C1 C2 H11 109.46(19) 1_555 1_555 n
C1 C2 H12 109.46(31) 1_555 1_555 n
H10 C2 H11 109.49(19) 1_555 1_555 n
H10 C2 H12 109.5(13) 1_555 1_555 n
H11 C2 H12 109.45(26) 1_555 1_555 n
C1 C3 H13 109.5(17) 1_555 1_555 n
C1 C3 H14 109.4(14) 1_555 1_555 n
C1 C3 H15 109.4(6) 1_555 1_555 n
H13 C3 H14 109.5(10) 1_555 1_555 n
H13 C3 H15 109.5(7) 1_555 1_555 n
H14 C3 H15 109.5(7) 1_555 1_555 n
C1 C4 H16 109.4(12) 1_555 1_555 n
C1 C4 H17 109.5(4) 1_555 1_555 n
C1 C4 H18 109.5(10) 1_555 1_555 n
H16 C4 H17 109.5(7) 1_555 1_555 n
H16 C4 H18 109.48(14) 1_555 1_555 n
H17 C4 H18 109.50(10) 1_555 1_555 n
C1 N5 H19 109.5(18) 1_555 1_555 n
C1 N5 H20 109.5(15) 1_555 1_555 n
C1 N5 H21 109.5(12) 1_555 1_555 n
H19 N5 H20 109.5(5) 1_555 1_555 n
H19 N5 H21 109.48(18) 1_555 1_555 n
H20 N5 H21 109.5(12) 1_555 1_555 n
C7 C6 O8 118.20(22) 1_555 1_555 n
C7 C6 O9 118.04(23) 1_555 1_555 n
O8 C6 O9 123.76(22) 1_555 1_555 n
C6 C7 H22 109.5(14) 1_555 1_555 n
C6 C7 H23 109.5(5) 1_555 1_555 n
C6 C7 H24 109.4(7) 1_555 1_555 n
H22 C7 H23 109.5(5) 1_555 1_555 n
H22 C7 H24 109.5(5) 1_555 1_555 n
H23 C7 H24 109.5(7) 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
C1 C2 1.5205(18) 1_555 n
C1 C3 1.5136(18) 1_555 n
C1 C4 1.5146(18) 1_555 n
C1 N5 1.5044(18) 1_555 n
C2 C1 1.5205(18) 1_555 n
C2 H10 0.9801(5) 1_555 n
C2 H11 0.9801(5) 1_555 n
C2 H12 0.9800(5) 1_555 n
C3 C1 1.5136(18) 1_555 n
C3 H13 0.9800(5) 1_555 n
C3 H14 0.9800(5) 1_555 n
C3 H15 0.9800(5) 1_555 n
C4 C1 1.5146(18) 1_555 n
C4 H16 0.9800(5) 1_555 n
C4 H17 0.9801(5) 1_555 n
C4 H18 0.9800(5) 1_555 n
N5 C1 1.5044(18) 1_555 n
N5 H19 0.8600(5) 1_555 n
N5 H20 0.8600(5) 1_555 n
N5 H21 0.8600(5) 1_555 n
C6 C7 1.5043(18) 1_555 n
C6 O8 1.2509(18) 1_555 n
C6 O9 1.2540(18) 1_555 n
C7 C6 1.5043(18) 1_555 n
C7 H22 0.9800(5) 1_555 n
C7 H23 0.9800(5) 1_555 n
C7 H24 0.9800(5) 1_555 n
O8 C6 1.2509(18) 1_555 n
O9 C6 1.2540(18) 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
22874.0 0.0000437 22561.73047 22561.74023
22767.0 0.0000439 22620.18750 22620.19336
22657.0 0.0000441 22660.94727 22660.95117
22527.0 0.0000444 22686.36523 22686.36719
22617.0 0.0000442 22698.58594 22698.58594
22726.0 0.0000440 22699.51758 22699.51953
22680.0 0.0000441 22690.89648 22690.89258
22593.0 0.0000443 22674.25391 22674.25000
22448.0 0.0000445 22650.96484 22650.97070
22499.0 0.0000444 22622.25977 22622.26367
22493.0 0.0000445 22589.21680 22589.20898
22555.0 0.0000443 22552.78516 22552.78320
22438.0 0.0000446 22513.80859 22513.80664
22293.0 0.0000449 22473.01563 22473.01563
22218.0 0.0000450 22431.03711 22431.03711
22179.0 0.0000451 22388.43359 22388.42773
22383.0 0.0000447 22345.65234 22345.65234
22160.0 0.0000451 22303.10547 22303.10742
22517.0 0.0000444 22261.11914 22261.11133
22417.0 0.0000446 22219.96484 22219.95898
22334.0 0.0000448 22179.85742 22179.85742
22282.0 0.0000449 22140.97656 22140.97266
22348.0 0.0000447 22103.45898 22103.45508
22122.0 0.0000452 22067.39258 22067.38672
21989.0 0.0000455 22032.85547 22032.84180
22355.0 0.0000447 21999.86914 21999.86328
22276.0 0.0000449 21968.45117 21968.44922
21825.0 0.0000458 21938.59375 21938.58984
21930.0 0.0000456 21910.27734 21910.26758
21938.0 0.0000456 21883.44336 21883.43555
21920.0 0.0000456 21858.04297 21858.04297
21727.0 0.0000460 21834.01563 21834.01172
21490.0 0.0000465 21811.28125 21811.27734
21814.0 0.0000458 21789.76953 21789.76172
21512.0 0.0000465 21769.38281 21769.36914
21674.0 0.0000461 21750.03125 21750.02539
21986.0 0.0000455 21731.63477 21731.62500
21742.0 0.0000460 21714.08984 21714.08789
21828.0 0.0000458 21697.31836 21697.31055
21944.0 0.0000456 21681.20898 21681.20313
21574.0 0.0000464 21665.69727 21665.68359
21507.0 0.0000465 21650.66992 21650.66602
21624.0 0.0000462 21636.06641 21636.05273
21784.0 0.0000459 21621.78320 21621.77539
21842.0 0.0000458 21607.76172 21607.75195
21560.0 0.0000464 21593.91797 21593.91211
21619.0 0.0000463 21580.18945 21580.18164
21679.0 0.0000461 21566.50977 21566.49805
21757.0 0.0000460 21552.81836 21552.81836
21570.0 0.0000464 21539.06055 21539.06055
21321.0 0.0000469 21525.19727 21525.18359
21484.0 0.0000465 21511.17383 21511.16406
21171.0 0.0000472 21496.93750 21496.93750
21379.0 0.0000468 21482.48242 21482.46484
21261.0 0.0000470 21467.74414 21467.73828
21480.0 0.0000466 21452.72266 21452.72070
21445.0 0.0000466 21437.38672 21437.38086
21330.0 0.0000469 21421.71289 21421.70117
21342.0 0.0000469 21405.68945 21405.68555
21492.0 0.0000465 21389.30664 21389.30469
21180.0 0.0000472 21372.56445 21372.56445
21209.0 0.0000471 21355.45703 21355.44727
21315.0 0.0000469 21337.97656 21337.97656
21267.0 0.0000470 21320.11914 21320.12305
21375.0 0.0000468 21301.92578 21301.92383
21429.0 0.0000467 21283.35938 21283.36719
21071.0 0.0000475 21264.46680 21264.46875
21433.0 0.0000467 21245.23828 21245.24023
21081.0 0.0000474 21225.69922 21225.70313
20865.0 0.0000479 21205.85742 21205.86719
21167.0 0.0000472 21185.75000 21185.74609
21206.0 0.0000472 21165.36719 21165.37305
21159.0 0.0000473 21144.75000 21144.75781
21087.0 0.0000474 21123.92383 21123.92969
20901.0 0.0000478 21102.89063 21102.90625
21135.0 0.0000473 21081.69336 21081.70117
20936.0 0.0000478 21060.33594 21060.35938
20939.0 0.0000478 21038.86523 21038.86719
21152.0 0.0000473 21017.29297 21114.19336
20850.0 0.0000480 20995.63477 21099.29492
20720.0 0.0000483 20973.92578 21085.09961
21354.0 0.0000468 20952.20117 21071.73242
21163.0 0.0000473 20930.45313 21059.36719
20951.0 0.0000477 20908.73047 21048.19727
20957.0 0.0000477 20887.05273 21038.44922
21048.0 0.0000475 20865.42969 21030.42383
20994.0 0.0000476 20843.90430 21024.47656
20866.0 0.0000479 20822.47266 21021.04102
21256.0 0.0000470 20801.17383 21020.69922
20883.0 0.0000479 20780.01172 21024.22461
21234.0 0.0000471 20759.02734 21032.61523
21208.0 0.0000472 20738.20703 21047.32422
21167.0 0.0000472 20717.59766 21070.47070
21511.0 0.0000465 20697.19531 21105.73633
21795.0 0.0000459 20677.02344 21160.49023
21568.0 0.0000464 20657.09375 21249.84766
22140.0 0.0000452 20637.43359 21399.95898
22136.0 0.0000452 20618.02734 21644.44531
22314.0 0.0000448 20598.90234 22001.99023
22653.0 0.0000441 20580.05664 22458.85352
23258.0 0.0000430 20561.51758 23070.74414
23787.0 0.0000420 20543.28125 23803.25977
24224.0 0.0000413 20525.36328 24620.85742
25574.0 0.0000391 20507.75000 25671.22852
26409.0 0.0000379 20490.46289 26825.64258
27829.0 0.0000359 20473.50977 28320.80469
29437.0 0.00003397 20456.87891 30124.78711
31731.0 0.00003151 20440.57617 32519.47266
35098.0 0.00002849 20424.61914 35645.92969
39921.0 0.00002505 20408.98828 39562.34375
43732.0 0.00002287 20393.69727 43355.19922
44362.0 0.00002254 20378.73633 44691.55859
40634.0 0.00002461 20364.11133 40860.40625
35145.0 0.00002845 20349.81055 33852.21875
29004.0 0.00003448 20335.84180 28074.73828
23974.0 0.0000417 20322.19531 24672.95313
22328.0 0.0000448 20308.86328 22972.64844
21832.0 0.0000458 20295.85156 22133.79102
21600.0 0.0000463 20283.16016 21662.50586
21068.0 0.0000475 20270.77148 21354.80859
21179.0 0.0000472 20258.68164 21135.06445
21208.0 0.0000472 20246.88477 20970.43164
20728.0 0.0000482 20235.38086 20843.04688
20926.0 0.0000478 20224.15430 20741.84375
20770.0 0.0000481 20213.22070 20659.63281
20659.0 0.0000484 20202.53906 20591.53906
20723.0 0.0000483 20192.12891 20534.18164
20699.0 0.0000483 20181.97461 20485.14063
20539.0 0.0000487 20172.06836 20442.65820
20343.0 0.0000492 20162.40820 20405.43164
20494.0 0.0000488 20152.98438 20372.46875
20387.0 0.0000491 20143.80078 20343.02539
20329.0 0.0000492 20134.82617 20316.48633
20320.0 0.0000492 20126.06836 20292.40430
20057.0 0.0000499 20117.51367 20270.39844
20377.0 0.0000491 20109.16992 20250.16406
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2403.0 0.000416 2240.83813 2365.70020
2406.0 0.000416 2238.95483 2365.98120
2390.0 0.000418 2237.06470 2369.07715
2442.0 0.000410 2235.16846 2374.73853
2414.0 0.000414 2233.26733 2382.68750
2474.0 0.000404 2231.36353 2392.59937
2381.0 0.000420 2229.45581 2404.03564
2436.0 0.000411 2227.54492 2416.40430
2482.0 0.000403 2225.63599 2429.13672
2538.0 0.000394 2223.72876 2440.33691
2629.0 0.000380 2221.82153 2449.45728
2512.0 0.000398 2219.91895 2454.48120
2511.0 0.000398 2218.01880 2453.96631
2530.0 0.000395 2216.12402 2447.08643
2507.0 0.000399 2214.23730 2434.25000
2465.0 0.000406 2212.35840 2416.30444
2397.0 0.000417 2210.48926 2395.01392
2423.0 0.000413 2208.63013 2372.07129
2335.0 0.000428 2206.78296 2349.17041
2291.0 0.000436 2204.94897 2327.39380
2201.0 0.000454 2203.13110 2307.54150
2262.0 0.000442 2201.32788 2290.07666
2269.0 0.000441 2199.54297 2275.18945
2196.0 0.000455 2197.77612 2262.92505
2168.0 0.000461 2196.03101 2253.63892
2229.0 0.000449 2194.30347 2245.87598
2214.0 0.000452 2192.60132 2239.51733
2176.0 0.000460 2190.92163 2234.73853
2175.0 0.000460 2189.26929 2230.86304
2184.0 0.000458 2187.64111 2227.57349
2128.0 0.000470 2186.04150 2224.62549
2191.0 0.000456 2184.46973 2221.84644
2187.0 0.000457 2182.92700 2219.11304
2227.0 0.000449 2181.41553 2216.31128
2196.0 0.000455 2179.93530 2213.59009
2150.0 0.000465 2178.48828 2210.97144
2137.0 0.000468 2177.07422 2208.55664
2109.0 0.000474 2175.69531 2206.42700
2102.0 0.000476 2174.34937 2204.59863
2204.0 0.000454 2173.03906 2203.09985
2165.0 0.000462 2171.76636 2201.72876
2187.0 0.000457 2170.53027 2200.42676
2131.0 0.000469 2169.33008 2199.09082
2183.0 0.000458 2168.16772 2196.87622
2214.0 0.000452 2167.04346 2195.45044
2186.0 0.000457 2165.95605 2194.25415
2212.0 0.000452 2164.90649 2193.50854
2138.0 0.000468 2163.89429 2193.52368
2073.0 0.000482 2162.92090 2194.55981
2167.0 0.000461 2161.98315 2196.86572
2143.0 0.000467 2161.08203 2200.53809
2087.0 0.000479 2160.21729 2205.74951
2191.0 0.000456 2159.38892 2212.38184
2135.0 0.000468 2158.59521 2220.45581
2186.0 0.000457 2157.83472 2229.30225
2152.0 0.000465 2157.10742 2238.67358
2238.0 0.000447 2156.41284 2248.43286
2252.0 0.000444 2155.74658 2258.19116
2205.0 0.000454 2155.11035 2267.76563
2271.0 0.000440 2154.50146 2276.72729
2307.0 0.000433 2153.91943 2285.39722
2225.0 0.000449 2153.36035 2293.15869
2272.0 0.000440 2152.82373 2299.57544
2381.0 0.000420 2152.30786 2304.09277
2270.0 0.000441 2151.80981 2306.49878
2411.0 0.000415 2151.32764 2306.94800
2370.0 0.000422 2150.85864 2305.78687
2374.0 0.000421 2150.40015 2304.16748
2371.0 0.000422 2149.95068 2302.57202
2317.0 0.000432 2149.50684 2302.14453
2380.0 0.000420 2149.06494 2303.45093
2341.0 0.000427 2148.62305 2307.12817
2332.0 0.000429 2148.17798 2313.58472
2363.0 0.000423 2147.72632 2322.73193
2428.0 0.000412 2147.26465 2334.25439
2454.0 0.000407 2146.78979 2347.06348
2559.0 0.000391 2146.29858 2359.34692
2523.0 0.000396 2145.78857 2369.19165
2507.0 0.000399 2145.25513 2374.49219
2458.0 0.000407 2144.69507 2373.54663
2544.0 0.000393 2144.10449 2365.61035
2599.0 0.000385 2143.48047 2351.15649
2420.0 0.000413 2142.81909 2331.63403
2390.0 0.000418 2142.11646 2309.00391
2273.0 0.000440 2141.36914 2285.11670
2316.0 0.000432 2140.57373 2261.66602
2229.0 0.000449 2139.72632 2239.94214
2228.0 0.000449 2138.82520 2220.76416
2214.0 0.000452 2137.86377 2204.66797
2188.0 0.000457 2136.84131 2191.73071
2142.0 0.000467 2135.75269 2181.70117
2151.0 0.000465 2134.59766 2174.21021
2139.0 0.000468 2133.37012 2168.77808
2087.0 0.000479 2132.06909 2164.93555
2182.0 0.000458 2130.68945 2162.29419
2168.0 0.000461 2129.23169 2160.60620
2126.0 0.000470 2127.69165 2159.72266
2140.0 0.000467 2126.06641 2159.72534
1990.0 0.000503 2124.35522 2160.62866
2148.0 0.000466 2122.55786 2162.55420
2087.0 0.000479 2120.66772 2165.32373
2047.0 0.000489 2118.68823 2168.90625
2117.0 0.000472 2116.61621 2173.11011
2273.0 0.000440 2114.45239 2177.55884
2147.0 0.000466 2112.19409 2181.91528
2178.0 0.000459 2109.84277 2185.52173
2238.0 0.000447 2107.39917 2187.87573
2224.0 0.000450 2104.86206 2188.44263
2188.0 0.000457 2102.23389 2186.88525
2154.0 0.000464 2099.51440 2183.17822
2124.0 0.000471 2096.70654 2177.56079
2173.0 0.000460 2093.81299 2170.61646
2137.0 0.000468 2090.83423 2162.80713
2094.0 0.000478 2087.77173 2154.58301
2144.0 0.000466 2084.63354 2146.33521
2221.0 0.000450 2081.42065 2138.31128
2143.0 0.000467 2078.13623 2130.70215
2169.0 0.000461 2074.78540 2123.42700
2058.0 0.000486 2071.37451 2116.68506
2091.0 0.000478 2067.90649 2111.05347
2063.0 0.000485 2064.38770 2106.35156
2023.0 0.000494 2060.82739 2102.72607
2091.0 0.000478 2057.22803 2100.27271
2092.0 0.000478 2053.59814 2098.91650
2048.0 0.000488 2049.94727 2098.79907
2136.0 0.000468 2046.27820 2099.59302
2031.0 0.000492 2042.60278 2100.96118
2052.0 0.000487 2038.92993 2102.54199
2070.0 0.000483 2035.26526 2103.63574
2106.0 0.000475 2031.62134 2103.82080
2056.0 0.000486 2028.00403 2102.70923
2117.0 0.000472 2024.42444 2100.14917
2074.0 0.000482 2020.89075 2096.22900
2114.0 0.000473 2017.41638 2090.61499
1985.0 0.000504 2014.00940 2084.80322
2061.0 0.000485 2010.67847 2078.42822
2166.0 0.000462 2007.43555 2071.65942
2079.0 0.000481 2004.29016 2064.61890
2123.0 0.000471 2001.24951 2057.41602
1975.0 0.000506 1998.32727 2050.22119
2034.0 0.000492 1995.53296 2043.21875
2063.0 0.000485 1992.87317 2036.58923
2130.0 0.000469 1990.35889 2030.47644
2029.0 0.000493 1987.99902 2024.98914
2024.0 0.000494 1985.79956 2020.21338
2104.0 0.000475 1983.77039 2016.23682
2091.0 0.000478 1981.91809 2013.14185
2051.0 0.000488 1980.24817 2010.99109
2078.0 0.000481 1978.76733 2009.74500
2023.0 0.000494 1977.47937 2009.48584
2043.0 0.000489 1976.38770 2010.03918
2042.0 0.000490 1975.49573 2011.22510
1975.0 0.000506 1974.80579 2012.79211
1994.0 0.000502 1974.31763 2014.45618
1920.0 0.000521 1974.02954 2015.93152
1987.0 0.000503 1973.94080 2016.98267
2026.0 0.000494 1974.04749 2017.43823
2064.0 0.000484 1974.34534 2017.24158
1929.0 0.000518 1974.82495 2016.36194
2025.0 0.000494 1975.48120 2014.85620
2061.0 0.000485 1976.30212 2012.85571
2055.0 0.000487 1977.27661 2010.55615
1960.0 0.000510 1978.39148 2007.99744
2065.0 0.000484 1979.63293 2005.76160
2096.0 0.000477 1980.98108 2003.82727
1957.0 0.000511 1982.41895 2002.30615
2106.0 0.000475 1983.92542 2001.26318
1968.0 0.000508 1985.47778 2000.72412
1979.0 0.000505 1987.05249 2000.68311
2019.0 0.000495 1988.62415 2001.11902
2016.0 0.000496 1990.16443 2002.01111
1983.0 0.000504 1991.64575 2003.28687
2047.0 0.000489 1993.03711 2005.01404
1941.0 0.000515 1994.30896 2007.10388
2030.0 0.000493 1995.42834 2009.48560
2082.0 0.000480 1996.36365 2012.08215
1988.0 0.000503 1997.08240 2014.75720
1966.0 0.000509 1997.55237 2017.34485
1973.0 0.000507 1997.74084 2019.65344
1939.0 0.000516 1997.61865 2021.44421
2020.0 0.000495 1997.15515 2022.46436
1992.0 0.000502 1996.32458 2022.47559
1984.0 0.000504 1995.10229 2021.42712
2026.0 0.000494 1993.46826 2019.02649
2101.0 0.000476 1991.40649 2015.37341
1988.0 0.000503 1988.90649 2010.80579
1932.0 0.000518 1985.96582 2005.44006
1995.0 0.000501 1982.58728 1999.48132
2002.0 0.000500 1978.77930 1993.10474
1991.0 0.000502 1974.57251 1986.47827
1932.0 0.000518 1969.99792 1979.72437
2021.0 0.000495 1965.10645 1973.16614
1933.0 0.000517 1959.95789 1966.43042
1982.0 0.000505 1954.63696 1959.85828
1980.0 0.000505 1949.24280 1953.49243
1951.0 0.000513 1943.90125 1947.42041
1919.0 0.000521 1938.75647 1941.74377
1919.0 0.000521 1933.98682 1936.59814
2000.0 0.000500 1929.79407 1932.13147
2003.0 0.000499 1926.41980 1928.62646
1933.0 0.000517 1924.13586 1926.26782
1951.0 0.000513 1923.26355 1925.54468
1910.0 0.000524 1924.16431 1926.54175
1962.0 0.000510 1927.24805 1929.82568
1909.0 0.000524 1932.98206 1935.90771
1948.0 0.000513 1941.88855 1945.36328
1903.0 0.000525 1954.56311 1958.85352
1994.0 . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 21183042
