LMucko/crystallography-open-database huggingface dataset:
Crystal structure of a new alkaline-cadmium carbonate Li2RbCd(CO3)2F, C2CdFLi2O6Rb
Chen, Jie; Luo, Min; Ye, Ning; Zeitschrift für Kristallographie - New Crystal Structures 230 (2015) 1–2; doi:10.1515/ncrs-2014-9048

data_8107630
_publ_section_title
;
 Crystal structure of a new alkaline-cadmium carbonate Li2RbCd(CO3)2F,
 C2CdFLi2O6Rb
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1
_journal_page_last               2
_journal_paper_doi               10.1515/ncrs-2014-9048
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C2 Cd F Li2 O6 Rb'
_chemical_formula_weight         350.78
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            2
_cell_length_a                   4.915(4)
_cell_length_b                   4.915(4)
_cell_length_c                   15.45(1)
_cell_volume                     323.2(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    10.863
_exptl_crystal_density_diffrn    3.605
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             320
_refine_ls_number_parameters     22
_refine_ls_number_reflns         233
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_gt          0.0571
_cod_data_source_file            Z-2015-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        323.2(7)
_cod_database_code               8107630
Crystal structure of pentastrontium bis(dinitridocobaltate(I)), Sr5[CoN2]2, Co2N4Sr5
Ovchinnikov, Alexander; Höhn, Peter; Borrmann, Horst; Kazancioğlu, Monika; Kniep, Rüdiger; Zeitschrift für Kristallographie - New Crystal Structures 230 (2015) 3–4; doi:10.1515/ncrs-2014-9131

data_8107631
_publ_section_title
;
 Crystal structure of pentastrontium bis(dinitridocobaltate(I)),
 Sr5[CoN2]2, Co2N4Sr5
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              3
_journal_page_last               4
_journal_paper_doi               10.1515/ncrs-2014-9131
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'Co2 N4 Sr5'
_chemical_formula_weight         611.993
_chemical_name_common
;
pentastrontium bis(dinitridocobaltate(I))
;
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.6730(5)
_cell_length_b                   8.6730(5)
_cell_length_c                   12.443(1)
_cell_volume                     935.97(11)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    31.667
_exptl_crystal_density_diffrn    4.343
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1088
_refine_ls_number_parameters     27
_refine_ls_number_reflns         816
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_gt          0.0684
_cod_data_source_file            Z-2015-3.cif
_cod_data_source_block           1
_cod_original_cell_volume        935.97(13)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               8107631
Aggregation-induced emission and reversible mechanoresponsive behavior of boryl substituted phenothiazine
Zhang, Weidong; Zhou, Juanfang; Zhang, Chao; Liu, Xinliang; New Journal of Chemistry 47 (2023) 20510–20516; doi:10.1039/D3NJ04283A

data_7062810
_publ_section_title
;
 Aggregation-induced emission and reversible mechanoresponsive behavior of
 boryl substituted phenothiazine
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20510
_journal_page_last               20516
_journal_paper_doi               10.1039/D3NJ04283A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'B2 Mg3.17 Ni6.83'
_chemical_name_systematic
;
Magnesium Nickel Boride (3.17/6.83/2)
;
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_update_record
;
2018-02-28 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.9496
_cell_length_b                   4.9496
_cell_length_c                   20.48
_cell_volume                     434.511
_refine_ls_R_factor_all          0.0121
_cod_data_source_file            d3nj04283a2.cif
_cod_data_source_block           194930-ICSD
_cod_depositor_comments
'Adding full bibliography for 7062809--7062811.cif.'
_cod_original_cell_volume        434.51
_cod_original_sg_symbol_H-M      'R -3 m H'
_cod_database_code               7062810
Boris Shivachev; Vanya Kurteva; Rusi Rusew; Zhanina Petkova; To be published in The Journal of Heterocyclic Chemistry  () –; doi:

data_3000465
_journal_name_full
'To be published in The Journal of Heterocyclic Chemistry'
_chemical_formula_sum            'C4 H6 Cl2 N2 S2'
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.594(9)
_cell_angle_gamma                90
_cell_length_a                   8.3182(6)
_cell_length_b                   11.8171(7)
_cell_length_c                   9.5657(6)
_cell_measurement_temperature    290
_cell_volume                     854.98(11)
_diffrn_ambient_temperature      290
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0741
_cod_database_code               3000465
_cod_hold_until_date             2024-09-18
Boris Shivachev; Vanya Kurteva; Rusi Rusew; Zhanina Petkova; To be published in The Journal of Heterocyclic Chemistry  () –; doi:

data_3000466
_journal_name_full
'To be published in The Journal of Heterocyclic Chemistry'
_chemical_formula_sum            'C7 H8 N4 S4'
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.237(2)
_cell_angle_gamma                90
_cell_length_a                   13.6976(9)
_cell_length_b                   5.6120(3)
_cell_length_c                   16.5588(11)
_cell_measurement_temperature    290
_cell_volume                     1160.69(13)
_diffrn_ambient_temperature      290
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0722
_cod_database_code               3000466
_cod_hold_until_date             2024-09-18
Nine undescribed sesquiterpenoids from the aerial parts of Daphne penicillata: cyclooxygenase-2 inhibition, molecular docking, and molecular dynamics studies
Zhao, Peng; Xin, Ben-Song; He, Feng-Ming; Ye, Li; Ma, Zhen-Tao; Hao, Jin-Le; Shi, Rui; He, Xia-Hong; Yao, Guo-Dong; Lin, Bin; Huang, Xiao-Xiao; Song, Shao-Jiang; New Journal of Chemistry 47 (2023) 20890–20899; doi:10.1039/D3NJ04013E

data_7062825
_publ_section_title
;
 Nine undescribed sesquiterpenoids from the aerial parts of Daphne
 penicillata: cyclooxygenase-2 inhibition, molecular docking, and
 molecular dynamics studies
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20890
_journal_page_last               20899
_journal_paper_doi               10.1039/D3NJ04013E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C15 H20 O4'
_chemical_formula_weight         264.310
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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             2021-03-29
_audit_creation_method           'APEX3 v2019.1-0'
_audit_update_record
;
2022-09-12 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.5908(3)
_cell_length_b                   8.8473(4)
_cell_length_c                   20.0914(8)
_cell_volume                     1349.30(10)
_refine_ls_R_factor_all          0.033
_cod_data_source_file            d3nj04013e3.cif
_cod_data_source_block           RDP138_20210329
_cod_depositor_comments
'Adding full bibliography for 7062825--7062828.cif.'
_cod_original_cell_volume        1349.3(1)
_cod_original_sg_symbol_Hall     P_2ac_2ab
_cod_database_code               7062825
Crystal structure of 1-[2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl) ethyl]-1H-imidazole, C16H13Cl3N2OS
Pansuriya, Pramod B.; Friedrich, Holger B.; Maguire, Glenn E. M.; Zeitschrift für Kristallographie - New Crystal Structures 230 (2015) 5–6; doi:10.1515/ncrs-2014-0210

data_8107632
_publ_section_title
;
 Crystal structure of
 1-[2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)
 ethyl]-1H-imidazole, C16H13Cl3N2OS
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              5
_journal_page_last               6
_journal_paper_doi               10.1515/ncrs-2014-0210
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C16 H13 Cl3 N2 O S'
_chemical_formula_weight         387.69
_chemical_name_common
;
1-[2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichloro-phenyl)ethyl]-1H-imidazole
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 90.659(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.0547(4)
_cell_length_b                   9.8289(3)
_cell_length_c                   16.6993(7)
_cell_volume                     1650.23(11)
_diffrn_ambient_temperature      173
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.686
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             792
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2835
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_gt          0.0891
_cod_data_source_file            Z-2015-5.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107632
Crystal structure of chlorido-(1,3-dimesitylimidazolidin-2-ylidene-κ1C)- gold(I), C21H26AuClN2
Huang, Yao-Huei; Lee, Hon Man; Zeitschrift für Kristallographie - New Crystal Structures 230 (2015) 7–8; doi:10.1515/ncrs-2014-9080

data_8107633
_publ_section_title
;
 Crystal structure of chlorido-(1,3-dimesitylimidazolidin-2-ylidene-\k1C)-
 gold(I), C21H26AuClN2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              7
_journal_page_last               8
_journal_paper_doi               10.1515/ncrs-2014-9080
_journal_volume                  230
_journal_year                    2015
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C21 H26 Au Cl N2'
_chemical_formula_sum            'C21 H26 Au Cl N2'
_chemical_formula_weight         538.87
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.7507(1)
_cell_length_b                   15.8341(2)
_cell_length_c                   29.9642(4)
_cell_volume                     4151.82(9)
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_ambient_temperature      150
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_exptl_absorpt_coefficient_mu    7.089
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             1992
_refine_ls_abs_structure_Flack   .
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3944
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_gt          0.0403
_cod_data_source_file            z-2015-7_acc.cif
_cod_data_source_block           1
_cod_depositor_comments
;

2025-04-22
In the atom coordinate list the _atom_site_type_symbol for chlorine
and nitrogen atoms were wrongly indicated as carbons.
It has been changed to reflect the real nature of these atoms. It is
assummed that the structure has been correctly solved with the correct
atom types and that the error has been introduced in the post-processing
of the cif file (a chlorine refined as carbon would yield very large
residuals and unacepptable thermal parameters which does not seem
to be the case).                 miguel
;
_cod_original_formula_moiety         'C24 H26 Au'
_cod_original_formula_weight         511.42
_cod_database_code               8107633
Crystal structure of 3,5-diaza-methyl-2-methyl-6-oxo-6-phenyl-4- thioxohexanoate, at 200 K, C12H14N2O3S
Odame, Felix; Hosten, Eric C.; Tshentu, Zenixole R.; Betz, Richard; Zeitschrift für Kristallographie - New Crystal Structures 230 (2015) 9–10; doi:10.1515/ncrs-2014-0217

data_8107634
_publ_section_title
;
 Crystal structure of 3,5-diaza-methyl-2-methyl-6-oxo-6-phenyl-4-
 thioxohexanoate, at 200 K, C12H14N2O3S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              9
_journal_page_last               10
_journal_paper_doi               10.1515/ncrs-2014-0217
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C12 H14 N2 O3 S'
_chemical_formula_weight         266.31
_chemical_name_common
;
3,5-diaza-methyl-2-methyl-6-oxo-6-phenyl-4-thioxohexanoate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                73.411(2)
_cell_angle_beta                 72.173(3)
_cell_angle_gamma                68.967(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4237(4)
_cell_length_b                   8.7173(5)
_cell_length_c                   11.3227(6)
_cell_volume                     638.24(6)
_diffrn_ambient_temperature      200
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.256
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             280
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2519
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_gt          0.1158
_cod_data_source_file            Z-2015-9.cif
_cod_data_source_block           1
_cod_database_code               8107634
Crystal structure of poly[aqua(1,2-bis(4-pyridyl)ethane-κ2N:N’)(4-nitro- 1,2-benzenedicarboxylate-κ3O,O’:O’’)cobalt(II)], C20H17CoN3O7
Yin, Wei-Dong; Li, Gui-Lian; Zeitschrift für Kristallographie - New Crystal Structures 230 (2015) 11–12; doi:10.1515/ncrs-2014-0218

data_8107635
_publ_section_title
;
 Crystal structure of
 poly[aqua(1,2-bis(4-pyridyl)ethane-\k2N:N&#x2019;)(4-nitro-
 1,2-benzenedicarboxylate-\k3O,O&#x2019;:O&#x2019;&#x2019;)cobalt(II)],
 C20H17CoN3O7
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              11
_journal_page_last               12
_journal_paper_doi               10.1515/ncrs-2014-0218
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C20 H17 Co N3 O7'
_chemical_formula_weight         470.30
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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.
_cell_angle_beta                 111.521(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   27.441(6)
_cell_length_b                   7.569(2)
_cell_length_c                   19.961(5)
_cell_volume                     3856.9(16)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.941
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1928
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2430
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_gt          0.1115
_cod_data_source_file            Z-2015-11.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8107635
Crystal structure of (E)-2-[(ortho-hydroxy)benzylidene]-2-(thiomethyl)- thionohydrazide, C9H10N2OS2
Madanhire, Tatenda; Abrahams, Abubak'r; Hosten, Eric C.; Betz, Richard; Zeitschrift für Kristallographie - New Crystal Structures 230 (2015) 13–14; doi:10.1515/ncrs-2014-0223

data_8107636
_publ_section_title
;
 Crystal structure of (E)-2-[(ortho-hydroxy)benzylidene]-2-(thiomethyl)-
 thionohydrazide, C9H10N2OS2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              13
_journal_page_last               14
_journal_paper_doi               10.1515/ncrs-2014-0223
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C9 H10 N2 O S2'
_chemical_formula_weight         226.31
_chemical_name_common
;
(E)-2-[(ortho-hydroxy)benzylidene]-2-(thiomethyl)-
thionohydrazide
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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.
_cell_angle_beta                 98.364(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   4.0727(2)
_cell_length_b                   22.256(1)
_cell_length_c                   11.4854(6)
_cell_volume                     1029.99(9)
_diffrn_ambient_temperature      200
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.484
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             472
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2075
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_gt          0.0725
_cod_data_source_file            Z-2015-13.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8107636
Crystal structure of a second polymorph of tetraphenylphosphonium perrhenate(VII), at 200 K, C24H20O4PRe
Mukiza, Janvier; Gerber, Thomas I. A.; Hosten, Eric C.; Betz, Richard; Zeitschrift für Kristallographie - New Crystal Structures 230 (2015) 15–16; doi:10.1515/ncrs-2014-0224

data_8107637
_publ_section_title
;
 Crystal structure of a second polymorph of tetraphenylphosphonium
 perrhenate(VII), at 200 K, C24H20O4PRe
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              15
_journal_page_last               16
_journal_paper_doi               10.1515/ncrs-2014-0224
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C24 H20 O4 P Re'
_chemical_formula_weight         589.58
_chemical_name_common
;
Tetraphenylphosphonium perrhenate(VII)
;
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   12.2013(3)
_cell_length_b                   12.2013(3)
_cell_length_c                   7.1016(2)
_cell_volume                     1057.23(5)
_diffrn_ambient_temperature      200
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    5.851
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             572
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1220
_refine_ls_R_factor_gt           0.0170
_refine_ls_wR_factor_gt          0.0416
_cod_data_source_file            Z-2015-15.cif
_cod_data_source_block           1
_cod_original_cell_volume        1057.23(6)
_cod_database_code               8107637