LMucko/crystallography-open-database huggingface dataset:
A Platinum Acetylide Polymer with Sterically Demanding Substituents: Effect of Aggregation on the Triplet Excited State
Zhao, Xiaoming; Cardolaccia, Thomas; Farley, Richard T.; Abboud, Khalil A.; Schanze, Kirk S.; Inorganic Chemistry 44 (2005) 2619–2627; doi:10.1021/ic048961s

data_4300326
_publ_section_title
;
 A Platinum Acetylide Polymer with Sterically Demanding Substituents:
 Effect of Aggregation on the Triplet Excited State
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2619
_journal_page_last               2627
_journal_paper_doi               10.1021/ic048961s
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C272 H400 Cl6 P12 Pt6'
_chemical_formula_weight         5424.80
_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                72.186(2)
_cell_angle_beta                 89.427(2)
_cell_angle_gamma                85.613(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9307(8)
_cell_length_b                   24.2701(15)
_cell_length_c                   32.747(2)
_cell_measurement_temperature    173(2)
_cell_volume                     9000.1(10)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.002
_cod_duplicate_entry             4300999
_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               4300326
A Platinum Acetylide Polymer with Sterically Demanding Substituents: Effect of Aggregation on the Triplet Excited State
Zhao, Xiaoming; Cardolaccia, Thomas; Farley, Richard T.; Abboud, Khalil A.; Schanze, Kirk S.; Inorganic Chemistry 44 (2005) 2619–2627; doi:10.1021/ic048961s

data_4300327
_publ_section_title
;
 A Platinum Acetylide Polymer with Sterically Demanding Substituents:
 Effect of Aggregation on the Triplet Excited State
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2619
_journal_page_last               2627
_journal_paper_doi               10.1021/ic048961s
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C102 H138 P2 Pt'
_chemical_formula_weight         1621.15
_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                 124.806(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.608(2)
_cell_length_b                   13.7399(8)
_cell_length_c                   23.5629(14)
_cell_measurement_temperature    173(2)
_cell_volume                     9465.6(10)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.138
_cod_duplicate_entry             4301000
_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               4300327
Mononuclear Titanium(IV)‒Citrate Complexes from Aqueous Solutions: pH-Specific Synthesis and Structural and Spectroscopic Studies in Relevance to Aqueous Titanium(IV)‒Citrate Speciation
Kefalas, E. T.; Panagiotidis, P.; Raptopoulou, C. P.; Terzis, A.; Mavromoustakos, T.; Salifoglou, A.; Inorganic Chemistry 44 (2005) 2596–2605; doi:10.1021/ic049276o

data_4300328
_publ_section_title
;
 Mononuclear Titanium(IV)--Citrate Complexes from Aqueous Solutions:
 pH-Specific Synthesis and Structural and Spectroscopic Studies in
 Relevance to Aqueous Titanium(IV)--Citrate Speciation
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2596
_journal_page_last               2605
_journal_paper_doi               10.1021/ic049276o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C18 H46 Na6 O37 Ti'
_chemical_formula_weight         1040.39
_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                85.35(2)
_cell_angle_beta                 76.53(2)
_cell_angle_gamma                61.97(2)
_cell_formula_units_Z            2
_cell_length_a                   15.511(9)
_cell_length_b                   15.58(1)
_cell_length_c                   9.848(5)
_cell_measurement_temperature    298
_cell_volume                     2042(2)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      1.70
_refine_ls_R_factor_obs          0.0623
_refine_ls_wR_factor_obs         0.1628
_cod_duplicate_entry             4301038
_cod_database_code               4300328
Mononuclear Titanium(IV)‒Citrate Complexes from Aqueous Solutions: pH-Specific Synthesis and Structural and Spectroscopic Studies in Relevance to Aqueous Titanium(IV)‒Citrate Speciation
Kefalas, E. T.; Panagiotidis, P.; Raptopoulou, C. P.; Terzis, A.; Mavromoustakos, T.; Salifoglou, A.; Inorganic Chemistry 44 (2005) 2596–2605; doi:10.1021/ic049276o

data_4300329
_publ_section_title
;
 Mononuclear Titanium(IV)--Citrate Complexes from Aqueous Solutions:
 pH-Specific Synthesis and Structural and Spectroscopic Studies in
 Relevance to Aqueous Titanium(IV)--Citrate Speciation
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2596
_journal_page_last               2605
_journal_paper_doi               10.1021/ic049276o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C18 H44 N3 Na3 O30 Ti'
_chemical_formula_weight         899.43
_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                83.08(2)
_cell_angle_beta                 81.43(2)
_cell_angle_gamma                67.45(2)
_cell_formula_units_Z            2
_cell_length_a                   12.437(5)
_cell_length_b                   12.440(5)
_cell_length_c                   12.041(5)
_cell_measurement_temperature    298
_cell_volume                     1697(2)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      1.77
_cod_duplicate_entry             4301039
_cod_database_code               4300329
New Titanium Imido Synthons: Syntheses and Supramolecular Structures
Adams, Nico; Bigmore, Helen R.; Blundell, Timothy L.; Boyd, Catherine L.; Dubberley, Stuart R.; Sealey, Andrew J.; Cowley, Andrew R.; Skinner, Michael E. G.; Mountford, Philip; Inorganic Chemistry 44 (2005) 2882–2894; doi:10.1021/ic050011z

data_4300330
_publ_section_title
;
 New Titanium Imido Synthons: Syntheses and Supramolecular Structures
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2882
_journal_page_last               2894
_journal_paper_doi               10.1021/ic050011z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         ' C7 H21 Cl2 N3 Ti1 '
_chemical_formula_sum            'C7 H21 Cl2 N3 Ti'
_chemical_formula_weight         266.07
_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
_cell_angle_beta                 128.78(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.913(1)
_cell_length_b                   9.101(1)
_cell_length_c                   12.044(1)
_cell_measurement_temperature    175
_cell_volume                     1445.1
_diffrn_ambient_temperature      175
_exptl_crystal_density_diffrn    1.22
_cod_duplicate_entry             4301055
_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_original_formula_sum        'C7 H21 Cl2 N3 Ti1'
_cod_database_code               4300330
New Titanium Imido Synthons: Syntheses and Supramolecular Structures
Adams, Nico; Bigmore, Helen R.; Blundell, Timothy L.; Boyd, Catherine L.; Dubberley, Stuart R.; Sealey, Andrew J.; Cowley, Andrew R.; Skinner, Michael E. G.; Mountford, Philip; Inorganic Chemistry 44 (2005) 2882–2894; doi:10.1021/ic050011z

data_4300331
_publ_section_title
;
 New Titanium Imido Synthons: Syntheses and Supramolecular Structures
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2882
_journal_page_last               2894
_journal_paper_doi               10.1021/ic050011z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         ' C10 H19 Cl2 N3 Ti1 '
_chemical_formula_sum            'C10 H19 Cl2 N3 Ti'
_chemical_formula_weight         300.08
_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
_cell_angle_beta                 131.01(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.260(1)
_cell_length_b                   10.303(1)
_cell_length_c                   11.935(1)
_cell_measurement_temperature    150
_cell_volume                     1508.8
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.321
_cod_duplicate_entry             4301056
_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_original_formula_sum        'C10 H19 Cl2 N3 Ti1'
_cod_database_code               4300331
New Titanium Imido Synthons: Syntheses and Supramolecular Structures
Adams, Nico; Bigmore, Helen R.; Blundell, Timothy L.; Boyd, Catherine L.; Dubberley, Stuart R.; Sealey, Andrew J.; Cowley, Andrew R.; Skinner, Michael E. G.; Mountford, Philip; Inorganic Chemistry 44 (2005) 2882–2894; doi:10.1021/ic050011z

data_4300332
_publ_section_title
;
 New Titanium Imido Synthons: Syntheses and Supramolecular Structures
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2882
_journal_page_last               2894
_journal_paper_doi               10.1021/ic050011z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C10 H14 Cl2 F5 N3 Ti1'
_chemical_formula_sum            'C10 H14 Cl2 F5 N3 Ti'
_chemical_formula_weight         390.04
_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
_cell_angle_beta                 109.69(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.696(3)
_cell_length_b                   15.569(1)
_cell_length_c                   6.7371(9)
_cell_measurement_temperature    200
_cell_volume                     1550.1(3)
_diffrn_ambient_temperature      200
_exptl_crystal_density_diffrn    1.671
_cod_duplicate_entry             4301057
_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_original_formula_sum        'C10 H14 Cl2 F5 N3 Ti1'
_cod_database_code               4300332
New Titanium Imido Synthons: Syntheses and Supramolecular Structures
Adams, Nico; Bigmore, Helen R.; Blundell, Timothy L.; Boyd, Catherine L.; Dubberley, Stuart R.; Sealey, Andrew J.; Cowley, Andrew R.; Skinner, Michael E. G.; Mountford, Philip; Inorganic Chemistry 44 (2005) 2882–2894; doi:10.1021/ic050011z

data_4300333
_publ_section_title
;
 New Titanium Imido Synthons: Syntheses and Supramolecular Structures
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2882
_journal_page_last               2894
_journal_paper_doi               10.1021/ic050011z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         ' C10 H15 Cl6 N3 Ti1 . 0.5 (C6 H6) '
_chemical_formula_sum            'C13 H18 Cl6 N3 Ti'
_chemical_formula_weight         476.92
_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                115.6105(9)
_cell_angle_beta                 90.7721(8)
_cell_angle_gamma                106.112(1)
_cell_formula_units_Z            2
_cell_length_a                   7.3945(1)
_cell_length_b                   12.7544(2)
_cell_length_c                   12.9622(2)
_cell_measurement_temperature    150
_cell_volume                     1046.45
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.513
_cod_duplicate_entry             4301058
_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        ' C13 H18 Cl6 N3 Ti1 '
_cod_database_code               4300333
New Titanium Imido Synthons: Syntheses and Supramolecular Structures
Adams, Nico; Bigmore, Helen R.; Blundell, Timothy L.; Boyd, Catherine L.; Dubberley, Stuart R.; Sealey, Andrew J.; Cowley, Andrew R.; Skinner, Michael E. G.; Mountford, Philip; Inorganic Chemistry 44 (2005) 2882–2894; doi:10.1021/ic050011z

data_4300334
_publ_section_title
;
 New Titanium Imido Synthons: Syntheses and Supramolecular Structures
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2882
_journal_page_last               2894
_journal_paper_doi               10.1021/ic050011z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C11 H18 Cl2 F3 N3 Ti1'
_chemical_formula_sum            'C11 H18 Cl2 F3 N3 Ti'
_chemical_formula_weight         368.08
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.1331(2)
_cell_length_b                   6.5142(2)
_cell_length_c                   32.3906(5)
_cell_measurement_temperature    150
_cell_volume                     3404.07
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.436
_cod_duplicate_entry             4301059
_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_original_formula_sum        'C11 H18 Cl2 F3 N3 Ti1'
_cod_database_code               4300334
New Titanium Imido Synthons: Syntheses and Supramolecular Structures
Adams, Nico; Bigmore, Helen R.; Blundell, Timothy L.; Boyd, Catherine L.; Dubberley, Stuart R.; Sealey, Andrew J.; Cowley, Andrew R.; Skinner, Michael E. G.; Mountford, Philip; Inorganic Chemistry 44 (2005) 2882–2894; doi:10.1021/ic050011z

data_4300335
_publ_section_title
;
 New Titanium Imido Synthons: Syntheses and Supramolecular Structures
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2882
_journal_page_last               2894
_journal_paper_doi               10.1021/ic050011z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         ' C14 H27 Cl2 N3 Ti1, 0.5(C5 H12) '
_chemical_formula_sum            'C16.5 H33 Cl2 N3 Ti'
_chemical_formula_weight         392.27
_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
_cell_angle_beta                 96.8053(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5572(2)
_cell_length_b                   11.4410(3)
_cell_length_c                   18.3161(5)
_cell_measurement_temperature    150
_cell_volume                     2196.72(9)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.186
_cod_duplicate_entry             4301060
_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_original_formula_sum        ' C16.50 H33 Cl2 N3 Ti1 '
_cod_database_code               4300335
New Titanium Imido Synthons: Syntheses and Supramolecular Structures
Adams, Nico; Bigmore, Helen R.; Blundell, Timothy L.; Boyd, Catherine L.; Dubberley, Stuart R.; Sealey, Andrew J.; Cowley, Andrew R.; Skinner, Michael E. G.; Mountford, Philip; Inorganic Chemistry 44 (2005) 2882–2894; doi:10.1021/ic050011z

data_4300336
_publ_section_title
;
 New Titanium Imido Synthons: Syntheses and Supramolecular Structures
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2882
_journal_page_last               2894
_journal_paper_doi               10.1021/ic050011z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C32 H20 Cl2 F10 N6 Ti2'
_chemical_formula_sum            'C32 H20 Cl2 F10 N6 Ti2'
_chemical_formula_weight         916.14
_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                 103.425(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2324(2)
_cell_length_b                   18.1474(5)
_cell_length_c                   13.7813(3)
_cell_measurement_temperature    150
_cell_volume                     1759.4
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.73
_refine_ls_R_factor_obs          0.0294
_refine_ls_wR_factor_obs         0.0407
_cod_duplicate_entry             4301061
_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               4300336
Pb(II) Coordination and Synergistic Ion-Exchange Extraction by Combinations of Sulfonamide Chelates and 2,2'-Bipyridine
Kavallieratos, Konstantinos; Rosenberg, Jay M.; Bryan, Jeffrey C.; Inorganic Chemistry 44 (2005) 2573–2575; doi:10.1021/ic050047r

data_4300337
_publ_section_title
;
 Pb(II) Coordination and Synergistic Ion-Exchange Extraction by Combinations
 of Sulfonamide Chelates and 2,2'-Bipyridine
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2573
_journal_page_last               2575
_journal_paper_doi               10.1021/ic050047r
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C18 H14 N2 O4 Pb S2'
_chemical_formula_sum            'C18 H14 N2 O4 Pb S2'
_chemical_formula_weight         593.6
_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                 99.828(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8201(15)
_cell_length_b                   19.358(3)
_cell_length_c                   9.8553(12)
_cell_measurement_temperature    100(2)
_cell_volume                     1846.0(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    2.14
_cod_duplicate_entry             4301062
_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               4300337