LMucko/crystallography-open-database huggingface dataset:
[3,10-Diethyl-5,8-diazadodecane-3,10-dithiolato-(3-)-N,N',S,S']oxorhenium(IV) Chloroform Solvate
Trevor W. Hambley; Robert K. Knott; Timothy W. Jackson; Masaharu Kojima; Richard M. Lambrecht; Acta Crystallographica C 51 (1995) 203–205; doi:10.1107/S0108270194007651

data_2003198
_publ_section_title
;
[3,10-Diethyl-5,8-diazadodecane-3,10-dithiolato-(3-)-N,N',S,S']oxorhenium(IV)
Chloroform Solvate
;
_journal_coeditor_code           FG1012
_journal_issue                   2
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              203
_journal_page_last               205
_journal_paper_doi               10.1107/S0108270194007651
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H29 N2 O Re S2 , C H Cl3'
_chemical_formula_sum            'C15 H30 Cl3 N2 O Re S2'
_chemical_formula_weight         611.10
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.92(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.058(7)
_cell_length_b                   18.962(7)
_cell_length_c                   17.05(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      9.0
_cell_volume                     2281(2)
_computing_structure_solution
'TEXSAN (Molecular Structure Corporation, 1993)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7109
_exptl_absorpt_coefficient_mu    5.867
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.35
_refine_diff_density_min         -3.79
_refine_ls_extinction_coef       0.04708
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_shift/esd_max         0.0110
_refine_ls_weighting_scheme      sigma
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003198
9(10H)-Acridone
Potts, Graham D.; Jones, William; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 267–268; doi:10.1107/S0108270194008565

data_2003200
_publ_section_title
;
 9(10H)-Acridone
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              267
_journal_page_last               268
_journal_paper_doi               10.1107/S0108270194008565
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     ?
_chemical_formula_moiety         'C13 H9 N O'
_chemical_formula_structural     ?
_chemical_formula_sum            'C13 H9 N O'
_chemical_formula_weight         195.21
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.5330(10)
_cell_length_b                   16.537(3)
_cell_length_c                   12.687(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    569(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     943.5(3)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.253
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_shift/esd_max         -0.062
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003200
The Polymeric Structure of Aquacadmium Bisnicotinate
Clegg, William; Cressey, Jonathan T.; McCamley, Andrew; Straughan, Brian P.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 234–235; doi:10.1107/S0108270194007249

data_2003204
_publ_section_title
;
 The Polymeric Structure of Aquacadmium Bisnicotinate
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              234
_journal_page_last               235
_journal_paper_doi               10.1107/S0108270194007249
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     ?
_chemical_formula_moiety         '[Cd (C6 H4 N O2)2 (H2 O)]'
_chemical_formula_structural     ?
_chemical_formula_sum            'C12 H10 Cd N2 O5'
_chemical_formula_weight         374.62
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.453(2)
_cell_length_b                   12.119(2)
_cell_length_c                   17.444(4)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.23
_cell_measurement_theta_min      10.92
_cell_volume                     2421.2(8)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.826
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         .372
_refine_diff_density_min         -.364
_refine_ls_extinction_coef       0.00091(13)
_refine_ls_extinction_method     'SHELXL (Sheldrick, 1994)'
_refine_ls_shift/esd_max         -0.001
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2018-08-07
;
_cod_database_code               2003204
4,6-Dimethyl-2-(4-nitrobenzylidene)-3(2H)-benzofuranone
B. Satish Goud; Kaliyamoorthy Panneerselvam; David E. Zacharias; Gautam R. Desiraju; Acta Crystallographica C 51 (1995) 265–267; doi:10.1107/S0108270194007973

data_2003205
_publ_section_title
;
4,6-Dimethyl-2-(4-nitrobenzylidene)-3(2H)-benzofuranone
;
_journal_coeditor_code           KA1091
_journal_issue                   2
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              265
_journal_page_last               267
_journal_paper_doi               10.1107/S0108270194007973
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H13 N O4'
_chemical_formula_weight         295.28
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.46(2)
_cell_angle_beta                 96.88(2)
_cell_angle_gamma                113.43(2)
_cell_formula_units_Z            4
_cell_length_a                   8.1610(10)
_cell_length_b                   8.2220(10)
_cell_length_c                   23.113(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1402.8(3)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_exptl_absorpt_coefficient_mu    0.101
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.249
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_shift/esd_max         -0.477
_cod_database_code               2003205
(E)-Acetophenone O-(3,4,5,6-Tetrafluoro-2-pyridyl)oxime, Formed by 2-Substitution of Pentafluoropyridine by (E)-Acetophenone Oximate
R. E. Banks; W. J. Jondi; R. G. Pritchard; A. E. Tipping; Acta Crystallographica C 51 (1995) 293–295; doi:10.1107/S0108270194009133

data_2003206
_publ_section_title
;
(E)-Acetophenone O-(3,4,5,6-Tetrafluoro-2-pyridyl)oxime, 
Formed by 2-Substitution of Pentafluoropyridine by 
(E)-Acetophenone Oximate
;
_journal_coeditor_code           LI1120
_journal_issue                   2
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              293
_journal_page_last               295
_journal_paper_doi               10.1107/S0108270194009133
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     ?
_chemical_formula_moiety         ' C13 H8 F4 N2 O1 '
_chemical_formula_structural     ' C13 H8 F4 N2 O1 '
_chemical_formula_sum            'C13 H8 F4 N2 O'
_chemical_formula_weight         284.21
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.90(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.579(3)
_cell_length_b                   11.107(2)
_cell_length_c                   8.299(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      16.2
_cell_volume                     1203.8(8)
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1985)'
_computing_publication_material
;TEXSAN FINISH (Molecular Structure Corporation, 1985).
Literature survey: CSSR (1984)
;
_computing_structure_refinement
'TEXSAN LS (Molecular Structure Corporation, 1985)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.1365
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_size_rad          ?
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C13 H8 F4 N2 O1 '
_cod_database_code               2003206
Hexakis(2-chloroethylammonium) Hexachloroplumbate(II) Chloride
Marcus Geselle; Hartmut Fuess; Acta Crystallographica C 51 (1995) 242–244; doi:10.1107/S0108270194009583

data_2003211
_publ_section_title
;
Hexakis(2-chloroethylammonium) Hexachloroplumbate(II) Chloride
;
_journal_coeditor_code           MU1117
_journal_issue                   2
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              242
_journal_page_last               244
_journal_paper_doi               10.1107/S0108270194009583
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     ?
_chemical_formula_moiety         'C12 H42 Cl14 N6 Pb1'
_chemical_formula_structural
;
(Cl C2 H4 N H3 1+)6 (Pb Cl6 4-) (Cl 1-)2
;
_chemical_formula_sum            'C12 H42 Cl14 N6 Pb'
_chemical_formula_weight         974.05
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.28(1)
_cell_angle_beta                 81.07(1)
_cell_angle_gamma                74.30(1)
_cell_formula_units_Z            1
_cell_length_a                   8.175(1)
_cell_length_b                   10.150(2)
_cell_length_c                   11.254(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      16.68
_cell_measurement_theta_min      2.89
_cell_volume                     885.3(2)
_computing_data_collection
;
CAD4 Diffractometer Control Software (Enraf-Nonius, 1991)
;
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    5.88
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.100
_cod_original_formula_sum        'C12 H42 Cl14 N6 Pb1'
_cod_database_code               2003211
Bis(diphenylphosphino)methanetetradecacarbonylhexairidium Dichloromethane Solvate
Mazzanti, Marinella; Roulet, Raymond; Schenk, Kurt J.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 217–219; doi:10.1107/S010827019400569X

data_2003212
_publ_section_title
;
 Bis(diphenylphosphino)methanetetradecacarbonylhexairidium Dichloromethane
 Solvate
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              217
_journal_page_last               219
_journal_paper_doi               10.1107/S010827019400569X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     ?
_chemical_formula_moiety         'C39 H22 Ir6 O14 P2, C H2 Cl2'
_chemical_formula_structural     ?
_chemical_formula_sum            'C40 H24 Cl2 Ir6 O14 P2'
_chemical_formula_weight         2014.4
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.144(3)
_cell_length_b                   15.667(4)
_cell_length_c                   13.048(5)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      15.5
_cell_measurement_theta_min      7
_cell_volume                     2264.2(12)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    17.82
_exptl_crystal_colour            'Dark orange'
_exptl_crystal_density_diffrn    2.952
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_ls_extinction_coef       0.00062(12)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2003212
(E,E)-4-[3-(3,5-Dichloro-2-hydroxyphenylazo)-2-morpholino -2-butenoyl]morpholine
Matthias Ramm; Hendrik Baumann; Klaus Kirschke; Acta Crystallographica C 51 (1995) 277–279; doi:10.1107/S0108270194009364

data_2003217
_publ_section_title
;
(E,E)-4-[3-(3,5-Dichloro-2-hydroxyphenylazo)-2-morpholino
-2-butenoyl]morpholine
;
_journal_coeditor_code           SE1047
_journal_issue                   2
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              277
_journal_page_last               279
_journal_paper_doi               10.1107/S0108270194009364
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C18 H22 Cl2 N4 O4'
_chemical_formula_sum            'C18 H22 Cl2 N4 O4'
_chemical_formula_weight         429.30
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_dispersion_imag  ?
_atom_type_scat_dispersion_real  ?
_atom_type_scat_source
'International Tables for X-ray Crystallography (1974, Vol. IV )'
_atom_type_symbol                ?
_cell_angle_alpha                90
_cell_angle_beta                 105.99(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9821(9)
_cell_length_b                   5.9131(7)
_cell_length_c                   23.502(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      40
_cell_measurement_theta_min      36
_cell_volume                     2001.6(3)
_computing_data_collection
'Enraf-Nonius CAD4 Software (Enraf-Nonius, 1988)'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    3.24
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       '1.87 x 10^-6^'
_cod_original_sg_symbol_H-M      'P 21/n    '
_cod_database_code               2003217
Hexaethyl (3,5-Di-tert-butyl-4-hydroxyphenyl)methanetrisphosphonate at 173 K
Ramm, Matthias; Costisella, Burkhard; Gross, Hans; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 274–277; doi:10.1107/S0108270194009376

data_2003218
_publ_section_title
;
 Hexaethyl (3,5-Di-tert-butyl-4-hydroxyphenyl)methanetrisphosphonate
 at 173 K
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              274
_journal_page_last               277
_journal_paper_doi               10.1107/S0108270194009376
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C27 H51 O10 P3'
_chemical_formula_sum            'C27 H51 O10 P3'
_chemical_formula_weight         628.52
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_dispersion_imag  ?
_atom_type_scat_dispersion_real  ?
_cell_angle_alpha                90
_cell_angle_beta                 102.60(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.383(3)
_cell_length_b                   9.538(1)
_cell_length_c                   20.056(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      40
_cell_measurement_theta_min      36
_cell_volume                     3245.2(8)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    2.12
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_ls_abs_structure_Flack   ?
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003218
<i>N</i>,<i>N</i>-Diethyl-4-(2-nitroethenyl)phenylamine (DEANST), C~12~H~6~N~2~O~2~
Suchod, B.; Baldeck, P.; Acta Crystallographica Section C 51 (1995) 432–434; doi:10.1107/S0108270194005998

data_2003290
_publ_section_title
;
 <i>N</i>,<i>N</i>-Diethyl-4-(2-nitroethenyl)phenylamine (DEANST),
 C~12~H~6~N~2~O~2~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              432
_journal_page_last               434
_journal_paper_doi               10.1107/S0108270194005998
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C12 H16 N2 O2'
_chemical_formula_weight         220
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV?
_cell_angle_alpha                108.31(5)
_cell_angle_beta                 98.34(5)
_cell_angle_gamma                115.66(5)
_cell_formula_units_Z            4
_cell_length_a                   10.430(7)
_cell_length_b                   11.728(7)
_cell_length_c                   12.268(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      5
_cell_volume                     1212.9(17)
_diffrn_measurement_device       'Nicolet P3'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4448
_diffrn_reflns_theta_max         22.6
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 100
_diffrn_standards_number         20
_exptl_absorpt_coefficient_mu    0.0827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      1.20
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.2
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     289
_refine_ls_number_reflns         1589
_refine_ls_R_factor_obs          0.089
_refine_ls_shift/esd_max         0.5
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.079
_reflns_number_observed          1585
_reflns_number_total             3195
_reflns_observed_criterion       >2.5\s
_cod_data_source_file            pa1096.cif
_cod_data_source_block           pa1096_structure_1_of_1
_cod_original_cell_volume        1212.0(10)
_cod_database_code               2003290