LMucko/crystallography-open-database huggingface dataset:
The structure of magnetite: Symmetry of cubic spinels Note: Sample 633A
Fleet, M. E.; Journal of Solid State Chemistry 62 (1986) 75–82; doi:10.1016/0022-4596(86)90218-5

data_9017926
_publ_section_title
;
 The structure of magnetite: Symmetry of cubic spinels
 Note: Sample 633A
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              75
_journal_page_last               82
_journal_paper_doi               10.1016/0022-4596(86)90218-5
_journal_volume                  62
_journal_year                    1986
_chemical_compound_source        'Natural, not provided'
_chemical_formula_sum            'Fe3 O4'
_chemical_name_mineral           Magnetite
_space_group_IT_number           227
_space_group_name_Hall           'F 4d 2 3 -1d'
_space_group_name_H-M_alt        'F d -3 m :1'
_symmetry_space_group_name_H-M   'F d -3 m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.3941
_cell_length_b                   8.3941
_cell_length_c                   8.3941
_cell_formula_units_Z            8
_cell_volume                     591.456
_database_code_amcsd             0020586
_exptl_crystal_density_diffrn    5.200
_cod_data_source_file            16792.cif
_cod_data_source_block           16792
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_database_code               9017926
The crystal structure of a cobalt-vanadium-oxido hydrate
Wu-Hua, Chen; Ran, Chen; Jin-Xiao, Mi; Hua-Feng, Wang; Jia-Yu, Song; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 1079–1080; doi:10.1515/ncrs-2023-0321

data_8107665
_publ_section_title
;
 The crystal structure of a cobalt-vanadium-oxido hydrate
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1079
_journal_page_last               1080
_journal_paper_doi               10.1515/ncrs-2023-0321
_journal_volume                  238
_journal_year                    2023
_chemical_formula_sum            'Co H4 O14 V4.4'
_chemical_formula_weight         511.10
_chemical_name_common
;
cobalt-vanadium-oxido hydrate
;
_space_group_IT_number           10
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      10
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 111.553(11)
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   8.1091(8)
_cell_length_b                   3.5128(2)
_cell_length_c                   9.7590(9)
_cell_volume                     258.55(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    5.472
_exptl_crystal_density_diffrn    3.283
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             244
_refine_ls_number_parameters     67
_refine_ls_number_reflns         621
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_gt          0.0922
_cod_data_source_file            Z-2023-1079.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 2/m'
_cod_original_formula_sum        'H4 O14 Co V4.4'
_cod_database_code               8107665
The crystal structure of bis(acetonitrile-κ1N)tetrakis(μ2-2,6-difluorobenzoato-κ2O:O′)rhodium(II) (Rh–Rh), C32H18F8O8N2Rh2
Zhong, Zihao; Meng, Miao; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 1109–1111; doi:10.1515/ncrs-2023-0343

data_8107675
_publ_section_title
;
 The crystal structure of
 bis(acetonitrile-\k1N)tetrakis(\m2-2,6-difluorobenzoato-\k2O:O&#x2032;)rhodium(II)
 (Rh--Rh), C32H18F8O8N2Rh2
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1109
_journal_page_last               1111
_journal_paper_doi               10.1515/ncrs-2023-0343
_journal_volume                  238
_journal_year                    2023
_chemical_formula_sum            'C16 H9 F4 N O4 Rh'
_chemical_formula_weight         458.153
_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                90.000
_cell_angle_beta                 105.933(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   9.2820(1)
_cell_length_b                   11.3364(1)
_cell_length_c                   16.0352(2)
_cell_volume                     1622.48(3)
_refine_ls_R_factor_all          0.032
_cod_data_source_file            suppl_j_ncrs-2023-0343_suppl_001.cif
_cod_data_source_block           Rh2-26F
_cod_original_cell_volume        1622.5(0)
_cod_original_sg_symbol_Hall     -P_2yn
_cod_database_code               8107675
Crystal structure of bis(dicyclohexylammonium) 4-(2-carboxylatophenyl)- 3,5-dimethyl-1,2,6-thiadiazin-2-ide 1,1-dioxide methanol monosolvate, C37H62N4O5S
Bhatt, Nilay; Bhatt, Pralav; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.; Zeitschrift für Kristallographie - New Crystal Structures 230 (2015) 53–55; doi:10.1515/ncrs-2014-0209

data_8107713
_publ_section_title
;
 Crystal structure of bis(dicyclohexylammonium) 4-(2-carboxylatophenyl)-
 3,5-dimethyl-1,2,6-thiadiazin-2-ide 1,1-dioxide methanol monosolvate,
 C37H62N4O5S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              53
_journal_page_last               55
_journal_paper_doi               10.1515/ncrs-2014-0209
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C37 H62 N4 O5 S'
_chemical_formula_weight         674.97
_chemical_name_common
;
is(dicyclohexylammonium) 4-(2-carboxylato-
phenyl)-3,5-dimethyl-1,2,6-thiadiazin-2-ide 1,1-dioxide methanol
monosolvate
;
_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                92.277(2)
_cell_angle_beta                 104.928(2)
_cell_angle_gamma                111.714(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6902(4)
_cell_length_b                   12.9126(4)
_cell_length_c                   15.1755(5)
_cell_volume                     1859.08(12)
_diffrn_ambient_temperature      173
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.133
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             736
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7120
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_gt          0.0999
_cod_data_source_file            Z-2015-053.cif
_cod_data_source_block           1
_cod_database_code               8107713
High-pressure synthesis of acentric sodium pyrocarbonate, Na<sub>2</sub>[C<sub>2</sub>O<sub>5</sub>].
Spahr, Dominik; Bayarjargal, Lkhamsuren; Bykov, Maxim; Brüning, Lukas; Reuter, Tim H.; Milman, Victor; Liermann, Hanns-Peter; Winkler, Björn; Dalton transactions (Cambridge, England : 2003) 53 (2023) 40–44; doi:10.1039/d3dt03673a

data_7714621
_publ_section_title
;
 High-pressure synthesis of acentric sodium pyrocarbonate,
 Na<sub>2</sub>[C<sub>2</sub>O<sub>5</sub>].
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              40
_journal_page_last               44
_journal_paper_doi               10.1039/d3dt03673a
_journal_volume                  53
_journal_year                    2023
_chemical_formula_structural     'Na2 C2 O5'
_chemical_formula_sum            'C2 Na2 O5'
_chemical_formula_weight         150
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2023-10-09
_audit_creation_method           'Materials Studio'
_audit_update_record
;
2023-10-13 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 86.3408
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.3127
_cell_length_b                   6.1611
_cell_length_c                   9.7267
_cell_volume                     198.116
_cod_data_source_file            d3dt03673a2.cif
_cod_data_source_block           Na2C2O5-5GPa-DFT
_cod_depositor_comments
'Adding full bibliography for 7714620--7714622.cif.'
_cod_original_cell_volume        198.12
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C2 O5 Na2'
_cod_database_code               7714621
High-pressure synthesis of acentric sodium pyrocarbonate, Na<sub>2</sub>[C<sub>2</sub>O<sub>5</sub>].
Spahr, Dominik; Bayarjargal, Lkhamsuren; Bykov, Maxim; Brüning, Lukas; Reuter, Tim H.; Milman, Victor; Liermann, Hanns-Peter; Winkler, Björn; Dalton transactions (Cambridge, England : 2003) 53 (2023) 40–44; doi:10.1039/d3dt03673a

data_7714622
_publ_section_title
;
 High-pressure synthesis of acentric sodium pyrocarbonate,
 Na<sub>2</sub>[C<sub>2</sub>O<sub>5</sub>].
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              40
_journal_page_last               44
_journal_paper_doi               10.1039/d3dt03673a
_journal_volume                  53
_journal_year                    2023
_chemical_formula_structural     'Na2 C2 O5'
_chemical_formula_sum            'C2 Na2 O5'
_chemical_formula_weight         150
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2023-10-09
_audit_creation_method           'Materials Studio'
_audit_update_record
;
2023-10-13 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.9451
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   2.9694
_cell_length_b                   5.4964
_cell_length_c                   9.7458
_cell_volume                     158.469
_cod_data_source_file            d3dt03673a2.cif
_cod_data_source_block           Na2C2O5-20GPa-DFT
_cod_depositor_comments
'Adding full bibliography for 7714620--7714622.cif.'
_cod_original_cell_volume        158.47
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C2 O5 Na2'
_cod_database_code               7714622
Crystal structure of fac-tricarbonyl-chlorido-bis(para-N’,N’-dimethyl-κ- N-pyridyl)rhenium(I) toluene (1:1), C24H28ClN4O3Re
Schmitt, Bonell; Gerber, Thomas I. A.; Hosten, Eric C.; Betz, Richard; Zeitschrift für Kristallographie - New Crystal Structures 230 (2015) 56–58; doi:10.1515/ncrs-2014-0236

data_8107714
_publ_section_title
;
 Crystal structure of
 fac-tricarbonyl-chlorido-bis(para-N&#x2019;,N&#x2019;-dimethyl-\k-
 N-pyridyl)rhenium(I) toluene (1:1), C24H28ClN4O3Re
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              56
_journal_page_last               58
_journal_paper_doi               10.1515/ncrs-2014-0236
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C24 H28 Cl N4 O3 Re'
_chemical_formula_weight         642.163
_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                 109.082(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.9185(3)
_cell_length_b                   27.2560(7)
_cell_length_c                   10.0375(2)
_cell_volume                     2564.42(11)
_diffrn_ambient_temperature      200
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.874
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1264
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5688
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_gt          0.0886
_cod_data_source_file            Z-2015-056.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Probably an error on atomic coordinates of H(27B)
since it appears not connected and y = z = 0.3798
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8107714
Redetermination of the crystal structure of p-bromophenacyl bromide at 200 K – Localization of hydrogen atoms, C8H6Br2O
Hosten, Eric C.; Betz, Richard; Zeitschrift für Kristallographie - New Crystal Structures 230 (2015) 59–60; doi:10.1515/ncrs-2014-9027

data_8107715
_publ_section_title
;
 Redetermination of the crystal structure of p-bromophenacyl bromide at
 200 K -- Localization of hydrogen atoms, C8H6Br2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              59
_journal_page_last               60
_journal_paper_doi               10.1515/ncrs-2014-9027
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C8 H6 Br2 O'
_chemical_formula_weight         277.93
_chemical_name_common
;
p-bromophenacyl bromide
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   4.0853(2)
_cell_length_b                   9.6025(4)
_cell_length_c                   21.989(1)
_cell_volume                     862.61(7)
_diffrn_ambient_temperature      200
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    9.334
_exptl_crystal_density_diffrn    2.140
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             528
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1910
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_gt          0.0492
_cod_data_source_file            Z-2015-059.cif
_cod_data_source_block           1
_cod_database_code               8107715
Crystal structure of (E)-3-(4-methoxyphenyl)-1-(thiophen-2-yl)-2- tosylprop-2-en-1-one, C21H18O4S2
Abdel-Aziz, Hatem A.; Ghabbour, Hazem A.; Fun, Hoong-Kun; Zeitschrift für Kristallographie - New Crystal Structures 230 (2015) 61–62; doi:10.1515/ncrs-2014-9040

data_8107716
_publ_section_title
;
 Crystal structure of (E)-3-(4-methoxyphenyl)-1-(thiophen-2-yl)-2-
 tosylprop-2-en-1-one, C21H18O4S2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              61
_journal_page_last               62
_journal_paper_doi               10.1515/ncrs-2014-9040
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C21 H18 O4 S2'
_chemical_formula_weight         398.47
_chemical_name_common
;
(E)-3-(4-methoxyphenyl)-1-(thiophen-2-yl)-2-
tosylprop-2-en-1-one
;
_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'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   8.2038(3)
_cell_length_b                   19.8810(7)
_cell_length_c                   24.0661(8)
_cell_volume                     3925.2(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    2.661
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1664
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2511
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_gt          0.1426
_cod_data_source_file            Z-2015-061.cif
_cod_data_source_block           1
_cod_database_code               8107716
Crystal structure of 3-bromo-4-(2-bromo-ethyl)-5-(4-chloro-phenyl)-2-ptolyl- furan, C19H15Br2ClO
Li, Shi-Hui; Zhao, Yan; Zhang, Meng-Yin; Zeitschrift für Kristallographie - New Crystal Structures 230 (2015) 63–64; doi:10.1515/ncrs-2014-9050

data_8107717
_publ_section_title
;
 Crystal structure of
 3-bromo-4-(2-bromo-ethyl)-5-(4-chloro-phenyl)-2-ptolyl- furan,
 C19H15Br2ClO
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              63
_journal_page_last               64
_journal_paper_doi               10.1515/ncrs-2014-9050
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C19 H15 Br2 Cl O'
_chemical_formula_weight         454.56
_chemical_name_common
;
3-bromo-4-(2-bromo-ethyl)-5-(4-chloro-phenyl)-2-p-
tolyl-furan
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   4.501(2)
_cell_length_b                   16.229(8)
_cell_length_c                   24.20(1)
_cell_volume                     1767.7(14)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.738
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             896
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2094
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_gt          0.0637
_cod_data_source_file            Z-2015-063.cif
_cod_data_source_block           1
_cod_database_code               8107717
Crystal structure of 2-benzoyl-3-(3,4-dichlorophenyl)cyclopropane-1,1- dicarbonitrile, C18H10Cl2N2O
Yanping, Yi; Zeitschrift für Kristallographie - New Crystal Structures 230 (2015) 65–66; doi:10.1515/ncrs-2014-9063

data_8107718
_publ_section_title
;
 Crystal structure of 2-benzoyl-3-(3,4-dichlorophenyl)cyclopropane-1,1-
 dicarbonitrile, C18H10Cl2N2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              65
_journal_page_last               66
_journal_paper_doi               10.1515/ncrs-2014-9063
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C18 H10 Cl2 N2 O'
_chemical_formula_weight         341.19
_chemical_name_common
;
2-benzoyl-3-(3,4-dichlorophenyl)cyclopropane-1,1-
dicarbonitrile
;
_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                98.491(2)
_cell_angle_beta                 100.571(2)
_cell_angle_gamma                107.434(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8195(5)
_cell_length_b                   9.6727(8)
_cell_length_c                   13.268(1)
_cell_volume                     801.44(11)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.412
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             350
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2680
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_gt          0.1224
_cod_data_source_file            Z-2015-065.cif
_cod_data_source_block           1
_cod_database_code               8107718
Crystal structure of 4-(4-bromophenyl)-1-(propan-2-ylidene)thiosemicarbazide, C10H12BrN3S
Madanhire, Tatenda; Abrahams, Abubak'r; Hosten, Eric C.; Betz, Richard; Zeitschrift für Kristallographie - New Crystal Structures 230 (2015) 67–68; doi:10.1515/ncrs-2014-9025

data_8107719
_publ_section_title
;
 Crystal structure of
 4-(4-bromophenyl)-1-(propan-2-ylidene)thiosemicarbazide, C10H12BrN3S
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              67
_journal_page_last               68
_journal_paper_doi               10.1515/ncrs-2014-9025
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C10 H12 Br N3 S'
_chemical_formula_weight         286.19
_chemical_name_common
;
4-(4-bromophenyl)-1-(propan-2-ylidene)thiosemi-
carbazide
;
_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                 107.345(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.5610(2)
_cell_length_b                   11.0120(3)
_cell_length_c                   13.2140(4)
_cell_volume                     1189.09(6)
_diffrn_ambient_temperature      200
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    3.604
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             576
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2672
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_gt          0.0650
_cod_data_source_file            Z-2015-067.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8107719