LMucko/crystallography-open-database huggingface dataset:
Variable-Temperature Studies of Order/Disorder Transitions in the Thiourea Pyridinium Halide Crystals by XRD and Solid-State 2H NMR
Keith Prout; Stephen J. Heyes; Christopher M. Dobson; Andrew McDaid; Thierry Maris; Matthias Muller; Matthew J. Seaman; Chemistry of Material 12 (2000) 3561–3569; doi:10.1021/cm0001612

data_4000698
_publ_section_title
;
 Variable-Temperature Studies of Order/Disorder Transitions in the
 Thiourea Pyridinium Halide Crystals by XRD and Solid-State 2H NMR
;
_journal_name_full               'Chemistry of Material'
_journal_page_first              3561
_journal_page_last               3569
_journal_paper_doi               10.1021/cm0001612
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'C7 H14 Br N5 S2'
_chemical_formula_weight         312.25
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   44.128(6)
_cell_length_b                   10.7890(6)
_cell_length_c                   8.3510(10)
_cell_measurement_temperature    150(2)
_cell_volume                     3975.9(8)
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6034
_diffrn_reflns_theta_max         74.3
_diffrn_reflns_theta_min         2.0
_exptl_absorpt_coefficient_mu    3.34
_exptl_crystal_density_diffrn    1.461
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1912
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.059
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.057
_reflns_number_gt                1912
_reflns_number_total             2176
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           Bromo_2
_cod_original_sg_symbol_H-M      Cmc21
_cod_database_code               4000698
Variable-Temperature Studies of Order/Disorder Transitions in the Thiourea Pyridinium Halide Crystals by XRD and Solid-State 2H NMR
Keith Prout; Stephen J. Heyes; Christopher M. Dobson; Andrew McDaid; Thierry Maris; Matthias Muller; Matthew J. Seaman; Chemistry of Material 12 (2000) 3561–3569; doi:10.1021/cm0001612

data_4000699
_publ_section_title
;
 Variable-Temperature Studies of Order/Disorder Transitions in the
 Thiourea Pyridinium Halide Crystals by XRD and Solid-State 2H NMR
;
_journal_name_full               'Chemistry of Material'
_journal_page_first              3561
_journal_page_last               3569
_journal_paper_doi               10.1021/cm0001612
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'C7 H14 Br N5 S2'
_chemical_formula_weight         312.25
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_space_group_name_H-M   'P 21 c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.431(2)
_cell_length_b                   10.984(2)
_cell_length_c                   8.291(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1314.2(8)
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1597
_diffrn_reflns_theta_max         75.0
_diffrn_reflns_theta_min         5.1
_exptl_absorpt_coefficient_mu    7.07
_exptl_crystal_density_diffrn    1.578
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1400
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0347
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_reflns_number_gt                1400
_reflns_number_total             1400
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           Bromo_3
_cod_original_sg_symbol_H-M      P21cn
_cod_database_code               4000699
Phase Transitions in a Two-Dimensional Molecular Complex NH~3~-(CH~2~)~4~-NH~3~ CuC1~4~
Thierry Maris; NGuyen Ba Chanh; Jean-Claude Bissey; Nathalie Filloleau; Serge Flandrois; Ridha Zouari; Abdelaziz Daoud; Phase Transition 66 (1998) 81–98; doi:10.1080/01411599808222119

data_1501631
_publ_section_title
;
 Phase Transitions in a Two-Dimensional Molecular Complex
 NH~3~-(CH~2~)~4~-NH~3~ CuC1~4~
;
_journal_name_full               'Phase Transition'
_journal_page_first              81
_journal_page_last               98
_journal_paper_doi               10.1080/01411599808222119
_journal_volume                  66
_journal_year                    1998
_chemical_formula_sum            'C4 H14 Cl4 Cu N2'
_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
_cell_angle_beta                 103.11(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.264(3)
_cell_length_b                   7.593(4)
_cell_length_c                   7.577(4)
_cell_volume                     519.1(4)
_diffrn_ambient_temperature      295
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_reduction_process 'Merging of equivalent reflections'
_diffrn_reflns_theta_max         74.33
_diffrn_reflns_theta_min         2
_exptl_crystal_colour            green
_refine_ls_R_factor_gt           0.0856
_refine_ls_wR_factor_gt          0.1042
_reflns_number_gt                831
_reflns_threshold_expression     '> 3sigma(I)'
_cod_data_source_file            deposit.cif
_cod_data_source_block           2C4CuRT
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C4 H14 N2 Cu Cl4'
_cod_database_code               1501631
Efficient synthesis of copillar[5]arenes and their host-guest properties with dibromoalkanes.
Liu, Luzhi; Cao, Derong; Jin, Yi; Tao, Hongqi; Kou, Yuhui; Meier, Herbert; Organic & biomolecular chemistry 9 (2011) 7007–7010; doi:10.1039/c1ob05871a

data_7152005
_publ_section_title
;
 Efficient synthesis of copillar[5]arenes and their host-guest
 properties with dibromoalkanes.
;
_journal_issue                   20
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7007
_journal_page_last               7010
_journal_paper_doi               10.1039/c1ob05871a
_journal_volume                  9
_journal_year                    2011
_chemical_formula_sum            'C51 H62 Br2 O10'
_chemical_formula_weight         994.830
_space_group_IT_number           20
_symmetry_Int_Tables_number      20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_audit_creation_date             11-01-03
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             11-01-03
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   16.4686(19)
_cell_length_b                   16.9330(19)
_cell_length_c                   36.391(4)
_cell_volume                     10148(2)
_refine_ls_R_factor_all          0.094
_cod_data_source_file            c1ob05871a.txt
_cod_data_source_block           m101205a1
_cod_original_cell_volume        10148.1(20)
_cod_original_sg_symbol_Hall     C_2c_2
_cod_database_code               7152005
Anatomy of Phobanes. Diastereoselective Synthesis of the Three Isomers of n-Butylphobane and a Comparison of their Donor Properties
Monica Carreira; Manutsavin Charernsuk; Michael Eberhard; Natalie Fey; Roel van Ginkel; Alex Hamilton; Wilhelmus P. Mul; A. Guy Orpen; Hirihataya Phetmung; Paul G. Pringle; Journal of the American Chemical Society 131 (2009) 3078–3092; doi:10.1021/ja808807s

data_4103975
_publ_section_title
;
 Anatomy of Phobanes. Diastereoselective Synthesis of the Three Isomers of
 n-Butylphobane and a Comparison of their Donor Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3078
_journal_page_last               3092
_journal_paper_doi               10.1021/ja808807s
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C18 H32 Cl2 O2 P2 Pt'
_chemical_formula_sum            'C18 H32 Cl2 O2 P2 Pt'
_chemical_formula_weight         607.4
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.687(26)
_cell_angle_beta                 70.963(35)
_cell_angle_gamma                76.951(34)
_cell_formula_units_Z            4
_cell_length_a                   11.2515(6)
_cell_length_b                   14.1812(4)
_cell_length_c                   14.6186(5)
_cell_measurement_reflns_used    7399
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     2144.4(5)
_computing_cell_refinement       'Siemens R3m/V'
_computing_data_collection       'Siemens R3m/V (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       ' \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    6.951
_exptl_absorpt_correction_T_max  0.103
_exptl_absorpt_correction_T_min  0.043
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL-Plus; Sheldrick, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_cod_data_source_file            ja808807s_si_005.cif
_cod_data_source_block           '[PtCl2{P(CH2OH)C8H12}2]'
_cod_original_cell_volume        2144.4(15)
_cod_database_code               4103975
Generation and Trapping of Cyclopentenylidene Gold Species: Four Pathways to Polycyclic Compounds
Gilles Lemière; Vincent Gandon; Kevin Cariou; Alexandra Hours; Takahide Fukuyama; Anne-Lise Dhimane; Louis Fensterbank; Max Malacria; Journal of the American Chemical Society 131 (2009) 2993–3006; doi:10.1021/ja808872u

data_4103977
_publ_section_title
;
 Generation and Trapping of Cyclopentenylidene Gold Species: Four Pathways
 to Polycyclic Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2993
_journal_page_last               3006
_journal_paper_doi               10.1021/ja808872u
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C20 H36 O2 Si'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.252(11)
_cell_angle_beta                 92.656(11)
_cell_angle_gamma                99.208(12)
_cell_formula_units_Z            2
_cell_length_a                   7.2997(9)
_cell_length_b                   11.4574(18)
_cell_length_c                   13.348(2)
_cell_volume                     1047.2(3)
_cod_data_source_file            ja808872u_si_002.cif
_cod_data_source_block           gl4
_cod_original_cell_volume        1047.18
_cod_database_code               4103977
Generation and Trapping of Cyclopentenylidene Gold Species: Four Pathways to Polycyclic Compounds
Gilles Lemière; Vincent Gandon; Kevin Cariou; Alexandra Hours; Takahide Fukuyama; Anne-Lise Dhimane; Louis Fensterbank; Max Malacria; Journal of the American Chemical Society 131 (2009) 2993–3006; doi:10.1021/ja808872u

data_4103978
_publ_section_title
;
 Generation and Trapping of Cyclopentenylidene Gold Species: Four Pathways
 to Polycyclic Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2993
_journal_page_last               3006
_journal_paper_doi               10.1021/ja808872u
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C19 H21 N O4'
_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                 91.015(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2235(19)
_cell_length_b                   7.0509(4)
_cell_length_c                   22.370(3)
_cell_volume                     1770.0(4)
_cod_data_source_file            ja808872u_si_003.cif
_cod_data_source_block           gl606
_cod_original_cell_volume        1769.99
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4103978
Getting Harder: Cobalt(III)-Template Synthesis of Catenanes and Rotaxanes
Leigh, David A.; Lusby, Paul J.; McBurney, Roy T.; Morelli, Alessandra; Slawin, Alexandra M. Z.; Thomson, Andrew R.; Walker, D. Barney; Journal of the American Chemical Society 131 (2009) 3762–3771; doi:10.1021/ja809627j

data_4104023
_publ_section_title
;
 Getting Harder: Cobalt(III)-Template Synthesis of Catenanes and Rotaxanes
;
_journal_coden_ASTM              JACSAT
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3762
_journal_page_last               3771
_journal_paper_doi               10.1021/ja809627j
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C33 H40 N4 O4'
_chemical_formula_weight         556.690
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             08-04-21
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             08-04-21
_cell_angle_alpha                101.182(4)
_cell_angle_beta                 90.581(4)
_cell_angle_gamma                100.776(4)
_cell_formula_units_Z            4
_cell_length_a                   10.2200(14)
_cell_length_b                   15.396(3)
_cell_length_c                   19.845(3)
_cell_volume                     3005.8(9)
_refine_ls_R_factor_all          0.052
_cod_data_source_file            ja809627j_si_001.cif
_cod_data_source_block           dled60N
_cod_depositor_comments
;
Replacing value '-' with '?' for the following tags:
'_chemical_name_common', '_chemical_name_systematic'.

Antanas Vaitkus, 2015-02-20

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-09
;
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4104023
Getting Harder: Cobalt(III)-Template Synthesis of Catenanes and Rotaxanes
Leigh, David A.; Lusby, Paul J.; McBurney, Roy T.; Morelli, Alessandra; Slawin, Alexandra M. Z.; Thomson, Andrew R.; Walker, D. Barney; Journal of the American Chemical Society 131 (2009) 3762–3771; doi:10.1021/ja809627j

data_4104025
_publ_section_title
;
 Getting Harder: Cobalt(III)-Template Synthesis of Catenanes and Rotaxanes
;
_journal_coden_ASTM              JACSAT
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3762
_journal_page_last               3771
_journal_paper_doi               10.1021/ja809627j
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C70.5 H90 Cl Co N7 O8.5'
_chemical_formula_weight         1265.880
_space_group_IT_number           19
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             08-04-21
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             08-04-21
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   14.142(4)
_cell_length_b                   20.476(7)
_cell_length_c                   23.569(11)
_cell_volume                     6825(4)
_refine_ls_R_factor_all          0.135
_cod_data_source_file            ja809627j_si_004.cif
_cod_data_source_block           dled31
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-09
;
_cod_original_sg_symbol_Hall     P_2ac_2ab
_cod_original_formula_sum        'C70.50 H90 Cl Co N7 O8.50'
_cod_database_code               4104025
Palladium-Catalyzed C-H Bond Functionalization with Arylsulfonyl Chlorides
Xiaodan Zhao; Elena Dimitrijević; Vy M. Dong; Journal of the American Chemical Society 131 (2009) 3466–3467; doi:10.1021/ja900200g

data_4104036
_publ_section_title
;
 Palladium-Catalyzed C-H Bond Functionalization with Arylsulfonyl
 Chlorides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3466
_journal_page_last               3467
_journal_paper_doi               10.1021/ja900200g
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C18 H15 N O2 S'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_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                   8.1385(2)
_cell_length_b                   18.5203(6)
_cell_length_c                   20.3914(6)
_cell_volume                     3073.54(15)
_cod_data_source_file            ja900200g_si_002.cif
_cod_data_source_block           k08318
_cod_original_cell_volume        3073.54
_cod_database_code               4104036
Efficient Access to the Core of the Strychnos, Aspidosperma and Iboga Alkaloids. A Short Synthesis of Norfluorocurarine
David B. C. Martin; Christopher D. Vanderwal; Journal of the American Chemical Society 131 (2009) 3472–3473; doi:10.1021/ja900640v

data_4104040
_publ_section_title
;
 Efficient Access to the Core of the Strychnos, Aspidosperma and Iboga
 Alkaloids. A Short Synthesis of Norfluorocurarine
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3472
_journal_page_last               3473
_journal_paper_doi               10.1021/ja900640v
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C22 H30 N2 O Si'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                63.1627(5)
_cell_angle_beta                 76.1838(6)
_cell_angle_gamma                88.7493(6)
_cell_formula_units_Z            2
_cell_length_a                   6.6317(3)
_cell_length_b                   13.2907(7)
_cell_length_c                   13.6951(7)
_cell_volume                     1040.75(9)
_cod_data_source_file            ja900640v_si_002.cif
_cod_data_source_block           cdv10
_cod_original_cell_volume        1040.75
_cod_database_code               4104040
Formation of a Thermally Stable, Porous Coordination Network via a Crystalline-to-Amorphous-to-Crystalline Phase Transition
Kazuaki Ohara; Javier Martí-Rujas; Tsuyoshi Haneda; Masaki Kawano; Daisuke Hashizume; Fujio Izumi; Makoto Fujita; Journal of the American Chemical Society 131 (2009) 3860–3861; doi:10.1021/ja9005145

data_4104082
_publ_contact_author             'Masaki Kawano'
_publ_contact_author_email       mkawano@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 Formation of a Thermally Stable, Porous Coordination Network via a
 Crystalline-to-Amorphous-to-Crystalline Phase Transition
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3860
_journal_page_last               3861
_journal_paper_doi               10.1021/ja9005145
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C18 I3 N6 Zn1.5'
_chemical_formula_weight         1558.062
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_audit_creation_method           RIETAN-FP
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.360(1)
_cell_length_b                   12.7750(4)
_cell_length_c                   13.5826(4)
_cell_volume                     5268.0(3)
_diffrn_ambient_temperature      623
_diffrn_radiation_source         SPring-8
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.9948
_pd_phase_name                   ZnI2-heated
_refine_ls_R_factor_gt           0.0159
_refine_ls_wR_factor_gt          0.0209
_cod_data_source_file            ja9005145_si_002_1.cif
_cod_data_source_block           powder_phaseIII
_cod_original_cell_volume        5268.1(3)
_cod_original_sg_symbol_H-M      'P c c n '
_cod_database_code               4104082