LMucko/crystallography-open-database huggingface dataset:
Investigation of Group 12 Metal Complexes with a Tridentate SNS Ligand by X-ray Crystallography and 1H NMR Spectroscopy
Wei Lai; Steven M. Berry; Deborah C. Bebout; Raymond J. Butcher; Inorganic Chemistry 45 (2006) 571–581; doi:10.1021/ic051091+

data_4300405
_publ_section_title
;
Investigation of Group 12 Metal Complexes with a Tridentate SNS Ligand by
X-ray Crystallography and 1H NMR Spectroscopy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              571
_journal_page_last               581
_journal_paper_doi               10.1021/ic051091+
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C9 H13 Cl2 N S2 Zn'
_chemical_formula_weight         335.59
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.090(6)
_cell_length_b                   15.121(6)
_cell_length_c                   11.663(5)
_cell_measurement_temperature    103(2)
_cell_volume                     2661.2(19)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.675
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4300405
; Inorganic Chemistry  (2006) –; doi:10.1021/ic0511468

data_4300406
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0511468
_journal_year                    2006
_chemical_formula_sum            'C60 H46 Cu2 Fe4 N24 O15'
_chemical_formula_weight         1693.69
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.267(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.097(3)
_cell_length_b                   15.619(3)
_cell_length_c                   14.524(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3379.3(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.665
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300406
; Inorganic Chemistry  (2006) –; doi:10.1021/ic0511468

data_4300407
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0511468
_journal_year                    2006
_chemical_formula_moiety         'C27 H20 Cu Fe N9 O6'
_chemical_formula_sum            'C27 H20 Cu Fe N9 O6'
_chemical_formula_weight         685.91
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6602(10)
_cell_length_b                   11.9053(13)
_cell_length_c                   22.724(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2884.0(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.580
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4300407
; Inorganic Chemistry  (2006) –; doi:10.1021/ic0511468

data_4300408
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0511468
_journal_year                    2006
_chemical_formula_sum            'C32 H32 Fe2 Mn N12 O10'
_chemical_formula_weight         911.34
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.472(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   15.5338(4)
_cell_length_b                   26.2245(8)
_cell_length_c                   29.4515(9)
_cell_measurement_temperature    293(2)
_cell_volume                     11714.4(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.550
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4300408
; Inorganic Chemistry  (2006) –; doi:10.1021/ic051151b

data_4300409
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051151b
_journal_year                    2006
_chemical_formula_sum            'C24 H32 Cl2 F12 N6 P2 Ru2 S6'
_chemical_formula_weight         1159.90
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.382(2)
_cell_angle_beta                 100.025(2)
_cell_angle_gamma                93.354(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2695(10)
_cell_length_b                   10.4904(10)
_cell_length_c                   14.0838(14)
_cell_measurement_temperature    150(2)
_cell_volume                     1388.8(2)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.387
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4300409
; Inorganic Chemistry  (2006) –; doi:10.1021/ic051151b

data_4300410
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051151b
_journal_year                    2006
_chemical_formula_sum            'C18 H30 F12 N5 O4 P2 Ru S4'
_chemical_formula_weight         899.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.837(8)
_cell_angle_beta                 72.709(9)
_cell_angle_gamma                71.477(8)
_cell_formula_units_Z            2
_cell_length_a                   11.398(5)
_cell_length_b                   12.470(6)
_cell_length_c                   16.302(7)
_cell_measurement_temperature    150(2)
_cell_volume                     2004.8(15)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.490
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4300410
; Inorganic Chemistry  (2006) –; doi:10.1021/ic051151b

data_4300411
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051151b
_journal_year                    2006
_chemical_formula_sum            'C32 H52 F24 N10 O8 P4 Ru2 S8'
_chemical_formula_weight         1743.34
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.4250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.6771(12)
_cell_length_b                   10.9629(8)
_cell_length_c                   19.3193(14)
_cell_measurement_temperature    150(2)
_cell_volume                     3241.0(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.786
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4300411
; Inorganic Chemistry  (2006) –; doi:

data_4300412
_journal_name_full               'Inorganic Chemistry'
_journal_year                    2006
_chemical_formula_sum            'C65.5 H53.5 Mn N7 O'
_chemical_formula_weight         1009.59
_chemical_name_common            (TPP)Mn(NO)(1-MeIm).(2.5toluene)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.2770(10)
_cell_angle_beta                 97.3160(10)
_cell_angle_gamma                98.1660(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8071(7)
_cell_length_b                   13.0989(9)
_cell_length_c                   21.4652(15)
_cell_measurement_temperature    120(2)
_cell_volume                     2593.6(3)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.293
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C65.50 H53.50 Mn N7 O'
_cod_database_code               4300412
Metal-Metal Interactions in Thallium(I)/Platinum(II) Compounds Involving a Chelating Dicarbene and Various Auxiliary Ligands
Jay R. Stork; Marilyn M. Olmstead; James C. Fettinger; Alan L. Balch; Inorganic Chemistry 45 (2006) 849–857; doi:10.1021/ic051252+

data_4300413
_publ_section_title
;
Metal-Metal Interactions in Thallium(I)/Platinum(II) Compounds Involving
a Chelating Dicarbene and Various Auxiliary Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              849
_journal_page_last               857
_journal_paper_doi               10.1021/ic051252+
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         '(C8 H10 N6 Pt S2), H2 O'
_chemical_formula_sum            'C8 H12 N6 O Pt S2'
_chemical_formula_weight         467.45
_chemical_name_common            (C~4~H~10~N~4~)Pt(mnt)^.^H~2~O
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.7950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2211(11)
_cell_length_b                   16.2198(16)
_cell_length_c                   6.8987(7)
_cell_measurement_temperature    90(2)
_cell_volume                     1251.2(2)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    2.482
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4300413
Metal-Metal Interactions in Thallium(I)/Platinum(II) Compounds Involving a Chelating Dicarbene and Various Auxiliary Ligands
Jay R. Stork; Marilyn M. Olmstead; James C. Fettinger; Alan L. Balch; Inorganic Chemistry 45 (2006) 849–857; doi:10.1021/ic051252+

data_4300414
_publ_section_title
;
Metal-Metal Interactions in Thallium(I)/Platinum(II) Compounds Involving
a Chelating Dicarbene and Various Auxiliary Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              849
_journal_page_last               857
_journal_paper_doi               10.1021/ic051252+
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C8 H16 N6 O2 Pt, 3(H2 O)'
_chemical_formula_sum            'C8 H22 N6 O5 Pt'
_chemical_formula_weight         477.41
_chemical_name_common            (C~4~H~10~N~4~)Pt(dmg-H)^.^3H~2~O
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 123.213(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.3520(18)
_cell_length_b                   7.0531(6)
_cell_length_c                   23.395(3)
_cell_measurement_temperature    90(2)
_cell_volume                     2947.7(5)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    2.152
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300414
Metal-Metal Interactions in Thallium(I)/Platinum(II) Compounds Involving a Chelating Dicarbene and Various Auxiliary Ligands
Jay R. Stork; Marilyn M. Olmstead; James C. Fettinger; Alan L. Balch; Inorganic Chemistry 45 (2006) 849–857; doi:10.1021/ic051252+

data_4300415
_publ_section_title
;
Metal-Metal Interactions in Thallium(I)/Platinum(II) Compounds Involving
a Chelating Dicarbene and Various Auxiliary Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              849
_journal_page_last               857
_journal_paper_doi               10.1021/ic051252+
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C8 H9 N6 Pt S2 Tl'
_chemical_formula_weight         652.79
_chemical_name_common            Tl[(C~4~H~9~N~4~)Pt(mnt)]
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7253(18)
_cell_length_b                   11.071(2)
_cell_length_c                   13.609(3)
_cell_measurement_temperature    90(2)
_cell_volume                     1314.6(5)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    3.298
_cod_database_code               4300415
Metal-Metal Interactions in Thallium(I)/Platinum(II) Compounds Involving a Chelating Dicarbene and Various Auxiliary Ligands
Jay R. Stork; Marilyn M. Olmstead; James C. Fettinger; Alan L. Balch; Inorganic Chemistry 45 (2006) 849–857; doi:10.1021/ic051252+

data_4300416
_publ_section_title
;
Metal-Metal Interactions in Thallium(I)/Platinum(II) Compounds Involving
a Chelating Dicarbene and Various Auxiliary Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              849
_journal_page_last               857
_journal_paper_doi               10.1021/ic051252+
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C8 H25 N6 O7 Pt Tl'
_chemical_formula_weight         716.80
_chemical_name_common            Tl~2~[(C~4~H~9~N~4~)Pt(dmg-H)]~2~^.^10H~2~O
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                116.4430(10)
_cell_angle_beta                 91.020(2)
_cell_angle_gamma                103.837(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8447(6)
_cell_length_b                   12.2150(10)
_cell_length_c                   12.3250(11)
_cell_measurement_temperature    90(2)
_cell_volume                     886.68(13)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    2.685
_cod_depositor_comments
;

2021-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C16 H50 N12 O14 Pt2 Tl2'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     1433.60
_cod_database_code               4300416
Influence of water content on the self-assembly of metal-organic frameworks based on pyridine-3,5-dicarboxylate
Yi-Long Lu; Jing-Yun Wu; Ming-Che Chan; Sheng-Ming Huang; Chia-Shiang Lin; Te-Wei Chiu; Yen-Hsiang Liu; Yuh-Sheng Wen; Chuen-Her Ueng; Tsung-Mei Chin; Chen-Hsiung Hung; Kuang-Lieh Lu; Inorganic Chemistry  (2006) –; doi:10.1021/ic0512577

data_4300417
_publ_section_title
;
Influence of water content on the self-assembly of
metal-organic frameworks based on pyridine-3,5-dicarboxylate
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0512577
_journal_year                    2006
_chemical_formula_sum            'C7 H17 Co N O11'
_chemical_formula_weight         350.15
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.725(2)
_cell_length_b                   15.846(3)
_cell_length_c                   6.9780(14)
_cell_measurement_temperature    153(2)
_cell_volume                     1296.5(4)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.794
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4300417
Influence of water content on the self-assembly of metal-organic frameworks based on pyridine-3,5-dicarboxylate
Yi-Long Lu; Jing-Yun Wu; Ming-Che Chan; Sheng-Ming Huang; Chia-Shiang Lin; Te-Wei Chiu; Yen-Hsiang Liu; Yuh-Sheng Wen; Chuen-Her Ueng; Tsung-Mei Chin; Chen-Hsiung Hung; Kuang-Lieh Lu; Inorganic Chemistry  (2006) –; doi:10.1021/ic0512577

data_4300418
_publ_section_title
;
Influence of water content on the self-assembly of
metal-organic frameworks based on pyridine-3,5-dicarboxylate
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0512577
_journal_year                    2006
_chemical_formula_sum            'C7 H13 Co N O9'
_chemical_formula_weight         314.11
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.389(2)
_cell_length_b                   7.1010(14)
_cell_length_c                   15.687(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1137.0(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.835
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300418
Influence of water content on the self-assembly of metal-organic frameworks based on pyridine-3,5-dicarboxylate
Yi-Long Lu; Jing-Yun Wu; Ming-Che Chan; Sheng-Ming Huang; Chia-Shiang Lin; Te-Wei Chiu; Yen-Hsiang Liu; Yuh-Sheng Wen; Chuen-Her Ueng; Tsung-Mei Chin; Chen-Hsiung Hung; Kuang-Lieh Lu; Inorganic Chemistry  (2006) –; doi:10.1021/ic0512577

data_4300419
_publ_section_title
;
Influence of water content on the self-assembly of
metal-organic frameworks based on pyridine-3,5-dicarboxylate
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0512577
_journal_year                    2006
_chemical_formula_sum            'C19 H21 Cu N3 O6'
_chemical_formula_weight         450.93
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.492(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7642(16)
_cell_length_b                   19.750(3)
_cell_length_c                   11.4116(16)
_cell_measurement_temperature    273(2)
_cell_volume                     1942.2(5)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.542
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300419