LMucko/crystallography-open-database huggingface dataset:
Flexible Mixed-Spin Kagomé Coordination Polymers with Reversible Magnetism Triggered by Dehydration and Rehydration
Wei-Xiong Zhang; Wei Xue; Xiao-Ming Chen; Inorganic Chemistry 50 (2011) 309–316; doi:10.1021/ic101948q

data_4324145
_publ_section_title
;
 Flexible Mixed-Spin Kagom\'e Coordination Polymers with Reversible
 Magnetism Triggered by Dehydration and Rehydration
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              309
_journal_page_last               316
_journal_paper_doi               10.1021/ic101948q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C8 Cu2 Fe N6 O8'
_chemical_formula_weight         491.06
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             2010-08-10
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 118.475(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.073(2)
_cell_length_b                   12.245(4)
_cell_length_c                   7.458(3)
_cell_measurement_temperature    503(2)
_cell_volume                     567.8(3)
_diffrn_ambient_temperature      503(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    2.872
_cod_data_source_file            ic101948q_si_004.cif
_cod_data_source_block
120-Reitveld_Cu2Fe-100810-mov-rot-back-torfix-rot-back
_cod_database_code               4324145
Flexible Mixed-Spin Kagomé Coordination Polymers with Reversible Magnetism Triggered by Dehydration and Rehydration
Wei-Xiong Zhang; Wei Xue; Xiao-Ming Chen; Inorganic Chemistry 50 (2011) 309–316; doi:10.1021/ic101948q

data_4324146
_publ_section_title
;
 Flexible Mixed-Spin Kagom\'e Coordination Polymers with Reversible
 Magnetism Triggered by Dehydration and Rehydration
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              309
_journal_page_last               316
_journal_paper_doi               10.1021/ic101948q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C8 Cu2 Mn N6 O8'
_chemical_formula_weight         490.15
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             2010-08-10
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 118.367(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.091(4)
_cell_length_b                   12.198(6)
_cell_length_c                   7.592(4)
_cell_measurement_temperature    503(2)
_cell_volume                     577.8(5)
_diffrn_ambient_temperature      503(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    2.817
_cod_data_source_file            ic101948q_si_005.cif
_cod_data_source_block           120-Reitveld_Cu2Mn-100809
_cod_database_code               4324146
Probing Donor-Acceptor Interactions and Co-Conformational Changes in Redox Active Desymmetrized [2]Catenanes
Dennis Cao; Matteo Amelia; Liana M. Klivansky; Gayane Koshkakaryan; Saeed I. Khan; Monica Semeraro; Serena Silvi; Margherita Venturi; Alberto Credi; Yi Liu; Journal of the American Chemical Society 132 (2010) 1110–1122; doi:10.1021/ja909041g

data_4101817
_publ_section_title
;
 Probing Donor-Acceptor Interactions and Co-Conformational Changes in
 Redox Active Desymmetrized [2]Catenanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1110
_journal_page_last               1122
_journal_paper_doi               10.1021/ja909041g
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C80 H92 F12 N18 O14 P2'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 91.007(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.978(5)
_cell_length_b                   13.293(3)
_cell_length_c                   33.001(8)
_cell_volume                     8763(4)
_cod_data_source_file            ja909041g_si_002.cif
_cod_data_source_block           yi507s
_cod_original_cell_volume        8762.64
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C80 H92 N18 O14 P2 F12'
_cod_database_code               4101817
Probing Donor-Acceptor Interactions and Co-Conformational Changes in Redox Active Desymmetrized [2]Catenanes
Dennis Cao; Matteo Amelia; Liana M. Klivansky; Gayane Koshkakaryan; Saeed I. Khan; Monica Semeraro; Serena Silvi; Margherita Venturi; Alberto Credi; Yi Liu; Journal of the American Chemical Society 132 (2010) 1110–1122; doi:10.1021/ja909041g

data_4101818
_publ_section_title
;
 Probing Donor-Acceptor Interactions and Co-Conformational Changes in
 Redox Active Desymmetrized [2]Catenanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1110
_journal_page_last               1122
_journal_paper_doi               10.1021/ja909041g
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C78 H82 F12 N8 O14 P2 S4'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 91.513(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.604(3)
_cell_length_b                   27.331(7)
_cell_length_c                   22.298(6)
_cell_volume                     8288(4)
_cod_data_source_file            ja909041g_si_003.cif
_cod_data_source_block           twin5
_cod_original_cell_volume        8287.75
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C78 H82 N8 O14 S4 P2 F12'
_cod_database_code               4101818
Probing Donor-Acceptor Interactions and Co-Conformational Changes in Redox Active Desymmetrized [2]Catenanes
Dennis Cao; Matteo Amelia; Liana M. Klivansky; Gayane Koshkakaryan; Saeed I. Khan; Monica Semeraro; Serena Silvi; Margherita Venturi; Alberto Credi; Yi Liu; Journal of the American Chemical Society 132 (2010) 1110–1122; doi:10.1021/ja909041g

data_4101819
_publ_section_title
;
 Probing Donor-Acceptor Interactions and Co-Conformational Changes in
 Redox Active Desymmetrized [2]Catenanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1110
_journal_page_last               1122
_journal_paper_doi               10.1021/ja909041g
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C82 H84 F12 N8 O14 P2 S4'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.177(4)
_cell_length_b                   21.223(3)
_cell_length_c                   27.880(4)
_cell_volume                     16081(4)
_cod_data_source_file            ja909041g_si_004.cif
_cod_data_source_block           yi108sa
_cod_original_cell_volume        16080.6
_cod_original_formula_sum        'C82 H84 N8 O14 S4 P2 F12'
_cod_database_code               4101819
Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4- Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+δ
Masatomo Yashima; Nuansaeng Sirikanda; Tatsumi Ishihara; Journal of the American Chemical Society 132 (2010) 2385–2392; doi:10.1021/ja909820h

data_4101919
_publ_section_title
;
 Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4-
 Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+\d
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2385
_journal_page_last               2392
_journal_paper_doi               10.1021/ja909820h
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'Cu0.21 Ga0.05 La0.198 Ni0.74 O4.21 Pr1.802'
_space_group_IT_number           139
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8333(11)
_cell_length_b                   3.8333(11)
_cell_length_c                   12.554(4)
_cell_volume                     184.47(10)
_pd_phase_name
;
;
_cod_data_source_file            ja909820h_si_002_1.cif
_cod_data_source_block           global
_cod_original_formula_sum        'Pr1.802 La0.198 Ni0.74 Cu0.21 Ga0.05 O4.21'
_cod_database_code               4101919
Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4- Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+δ
Masatomo Yashima; Nuansaeng Sirikanda; Tatsumi Ishihara; Journal of the American Chemical Society 132 (2010) 2385–2392; doi:10.1021/ja909820h

data_4101920
_publ_section_title
;
 Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4-
 Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+\d
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2385
_journal_page_last               2392
_journal_paper_doi               10.1021/ja909820h
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'Cu0.15 Ga0.05 La0.198 Ni0.8 O4.232 Pr1.802'
_space_group_IT_number           139
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8245(20)
_cell_length_b                   3.8245(20)
_cell_length_c                   12.5592(64)
_cell_volume                     183.70(16)
_pd_phase_name
;
;
_cod_data_source_file            ja909820h_si_002_2.cif
_cod_data_source_block           global
_cod_original_formula_sum        'Pr1.802 La0.198 Ni0.80 Cu0.15 Ga0.05 O4.232'
_cod_database_code               4101920
Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4- Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+δ
Masatomo Yashima; Nuansaeng Sirikanda; Tatsumi Ishihara; Journal of the American Chemical Society 132 (2010) 2385–2392; doi:10.1021/ja909820h

data_4101921
_publ_section_title
;
 Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4-
 Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+\d
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2385
_journal_page_last               2392
_journal_paper_doi               10.1021/ja909820h
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'Cu0.22 Ga0.05 La Ni0.73 O4.208 Pr'
_space_group_IT_number           139
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.836(2)
_cell_length_b                   3.836(2)
_cell_length_c                   12.6110(66)
_cell_volume                     185.57(17)
_pd_phase_name
;
;
_cod_data_source_file            ja909820h_si_002_3.cif
_cod_data_source_block           global
_cod_original_formula_sum        'Pr La Ni0.73 Cu0.22 Ga0.05 O4.208'
_cod_database_code               4101921
Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4- Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+δ
Masatomo Yashima; Nuansaeng Sirikanda; Tatsumi Ishihara; Journal of the American Chemical Society 132 (2010) 2385–2392; doi:10.1021/ja909820h

data_4101922
_publ_section_title
;
 Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4-
 Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+\d
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2385
_journal_page_last               2392
_journal_paper_doi               10.1021/ja909820h
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'Cu0.23 Ga0.05 La0.198 Ni0.72 O4.176 Pr1.802'
_space_group_IT_number           139
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8557(23)
_cell_length_b                   3.8557(23)
_cell_length_c                   12.6765(75)
_cell_volume                     188.45(19)
_pd_phase_name
;
;
_cod_data_source_file            ja909820h_si_002_4.cif
_cod_data_source_block           global
_cod_original_formula_sum        'Pr1.802 La0.198 Ni0.72 Cu0.23 Ga0.05 O4.176'
_cod_database_code               4101922
Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4- Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+δ
Masatomo Yashima; Nuansaeng Sirikanda; Tatsumi Ishihara; Journal of the American Chemical Society 132 (2010) 2385–2392; doi:10.1021/ja909820h

data_4101923
_publ_section_title
;
 Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4-
 Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+\d
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2385
_journal_page_last               2392
_journal_paper_doi               10.1021/ja909820h
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'Cu0.21 Ga0.05 La0.198 Ni0.74 O4.152 Pr1.802'
_space_group_IT_number           139
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8746(26)
_cell_length_b                   3.8746(26)
_cell_length_c                   12.7384(87)
_cell_volume                     191.2(2)
_pd_phase_name
;
;
_cod_data_source_file            ja909820h_si_002_5.cif
_cod_data_source_block           global
_cod_original_formula_sum        'Pr1.802 La0.198 Ni0.74 Cu0.21 Ga0.05 O4.152'
_cod_database_code               4101923
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Elodie Salager; Graeme M. Day; Robin S. Stein; Chris J. Pickard; Bénédicte Elena; Lyndon Emsley; Journal of the American Chemical Society 132 (2010) 2564–2566; doi:10.1021/ja909449k

data_4101953
_publ_section_title
;
 Powder Crystallography by Combined Crystal Structure Prediction and
 High-Resolution 1H Solid-State NMR Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2564
_journal_page_last               2566
_journal_paper_doi               10.1021/ja909449k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C10 H14 O'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   21.923600
_cell_length_b                   21.923600
_cell_length_c                   10.036100
_cell_volume                     4177.528
_cod_data_source_file            ja909449k_si_002_01.cif
_cod_data_source_block           spacegroup_148_frame_1
_cod_depositor_comments
;
 Removing duplicate loop entries from the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4101953
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Elodie Salager; Graeme M. Day; Robin S. Stein; Chris J. Pickard; Bénédicte Elena; Lyndon Emsley; Journal of the American Chemical Society 132 (2010) 2564–2566; doi:10.1021/ja909449k

data_4101954
_publ_section_title
;
 Powder Crystallography by Combined Crystal Structure Prediction and
 High-Resolution 1H Solid-State NMR Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2564
_journal_page_last               2566
_journal_paper_doi               10.1021/ja909449k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C10 H14 O'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            18
_cell_length_a                   20.012900
_cell_length_b                   20.012900
_cell_length_c                   11.948500
_cell_volume                     4144.423
_cod_data_source_file            ja909449k_si_002_02.cif
_cod_data_source_block           spacegroup_148_frame_2
_cod_depositor_comments
;
 Removing duplicate loop entries from the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4101954
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Elodie Salager; Graeme M. Day; Robin S. Stein; Chris J. Pickard; Bénédicte Elena; Lyndon Emsley; Journal of the American Chemical Society 132 (2010) 2564–2566; doi:10.1021/ja909449k

data_4101955
_publ_section_title
;
 Powder Crystallography by Combined Crystal Structure Prediction and
 High-Resolution 1H Solid-State NMR Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2564
_journal_page_last               2566
_journal_paper_doi               10.1021/ja909449k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C10 H14 O'
_space_group_IT_number           148
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            18
_cell_length_a                   14.661400
_cell_length_b                   14.661400
_cell_length_c                   22.712800
_cell_volume                     4228.168
_cod_data_source_file            ja909449k_si_002_03.cif
_cod_data_source_block           spacegroup_148_frame_3
_cod_depositor_comments
;
 Removing duplicate loop entries from the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4101955
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Elodie Salager; Graeme M. Day; Robin S. Stein; Chris J. Pickard; Bénédicte Elena; Lyndon Emsley; Journal of the American Chemical Society 132 (2010) 2564–2566; doi:10.1021/ja909449k

data_4101956
_publ_section_title
;
 Powder Crystallography by Combined Crystal Structure Prediction and
 High-Resolution 1H Solid-State NMR Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2564
_journal_page_last               2566
_journal_paper_doi               10.1021/ja909449k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C10 H14 O'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            18
_cell_length_a                   21.149900
_cell_length_b                   21.149900
_cell_length_c                   10.970700
_cell_volume                     4249.928
_cod_data_source_file            ja909449k_si_002_04.cif
_cod_data_source_block           spacegroup_148_frame_4
_cod_depositor_comments
;
 Removing duplicate loop entries from the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4101956
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Elodie Salager; Graeme M. Day; Robin S. Stein; Chris J. Pickard; Bénédicte Elena; Lyndon Emsley; Journal of the American Chemical Society 132 (2010) 2564–2566; doi:10.1021/ja909449k

data_4101957
_publ_section_title
;
 Powder Crystallography by Combined Crystal Structure Prediction and
 High-Resolution 1H Solid-State NMR Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2564
_journal_page_last               2566
_journal_paper_doi               10.1021/ja909449k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C10 H14 O'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 109.281400
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   8.376200
_cell_length_b                   5.145500
_cell_length_c                   21.909500
_cell_volume                     891.327
_cod_data_source_file            ja909449k_si_002_05.cif
_cod_data_source_block           spacegroup_14_frame_1
_cod_depositor_comments
;
 Removing duplicate loop entries from the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07
;
_cod_database_code               4101957