LMucko/crystallography-open-database huggingface dataset:
Strengthening the Magnetic Interactions in Pseudobinary First-Row Transition Metal Thiocyanates, M(NCS)2
Bassey, Euan N.; Paddison, Joseph A. M.; Keyzer, Evan N.; Lee, Jeongjae; Manuel, Pascal; da Silva, Ivan; Dutton, Siân E.; Grey, Clare P.; Cliffe, Matthew J.; Inorganic Chemistry 59 (2020) 11627–11639; doi:10.1021/acs.inorgchem.0c01478

data_4350775
_publ_section_title
;
 Strengthening the Magnetic Interactions in Pseudobinary First-Row
 Transition Metal Thiocyanates, M(NCS)2
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11627
_journal_page_last               11639
_journal_paper_doi               10.1021/acs.inorgchem.0c01478
_journal_volume                  59
_journal_year                    2020
_chemical_formula_moiety         '(Ni 2+), (N1 C1 S1-)2'
_chemical_formula_structural     '(Ni 2+), (N1 C1 S1-)2'
_chemical_formula_sum            'C2 N2 Ni S2'
_chemical_formula_weight         174.849
_chemical_name_common            'nickel(II) thiocyanate'
_chemical_name_systematic
;
catena[bis(mu2-thiocyanato-N,S)nickel(II)]
;
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.509(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5070(5)
_cell_length_b                   3.61889(5)
_cell_length_c                   6.16252(16)
_cell_measurement_temperature    1.5
_cell_volume                     223.465(13)
_diffrn_ambient_temperature      1.5
_diffrn_source                   'ISIS WISH'
_exptl_crystal_colour            green
_exptl_crystal_description       powder
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_pd_instr_location               'ISIS Pulsed Neutron and Muon Source, WISH'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'Voigt function'
_pd_proc_ls_prof_R_factor        3.839
_pd_proc_ls_prof_wR_expected     16.629
_pd_proc_ls_prof_wR_factor       6.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.376
_refine_ls_hydrogen_treatment    N/A
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     150
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            NiNCS2_final_20200528.cif
_cod_data_source_block           NiNCS2
_cod_original_cell_volume        223.466(12)
_cod_original_formula_sum        'Ni1 N2 C2 S2'
_cod_database_code               4350775
Copper(II) Complexes of 3-Aminopropanols. Synthesis and Crystal Structure of a Compound Containing a Trinuclear Copper(II) Cation and a Novel Hexanuclear Iodocuprate(I) Anion
Sillanpaa, Reijo; Valkonen, Jussi; Acta Chemica Scandinavica 46 (1992) 1072–1075; doi:10.3891/acta.chem.scand.46-1072

data_1559360
_publ_section_title
;
 Copper(II) Complexes of 3-Aminopropanols. Synthesis and Crystal Structure
 of a Compound Containing a Trinuclear Copper(II) Cation and a Novel
 Hexanuclear Iodocuprate(I) Anion
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1072
_journal_page_last               1075
_journal_paper_doi               10.3891/acta.chem.scand.46-1072
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C30 H78 Cu12 I10 N10 O10'
_chemical_formula_weight         2770.60
_chemical_name_common
;
[Cu3(ap)4DMF]2[Cu6I10]
;
_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                77.89(2)
_cell_angle_beta                 76.60(2)
_cell_angle_gamma                82.22(2)
_cell_formula_units_Z            1
_cell_length_a                   10.294(2)
_cell_length_b                   11.324(2)
_cell_length_c                   15.612(3)
_cell_volume                     1723.7(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    8.11
_exptl_crystal_density_diffrn    2.669
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5388
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_gt          0.039
_cod_data_source_file            Acta-Chem-Scand-1992-46-1072.cif
_cod_data_source_block           1
_cod_original_cell_volume        1723(2)
_cod_database_code               1559360
Preparation, Infrared Spectra and Crystal Structure of Aquabis(hydroxymethanesulfonato)lead(II)
Larsen, Sine; Nicolaisen, Flemming M.; Schonemann, Anette M.; Acta Chemica Scandinavica 46 (1992) 1135–1139; doi:10.3891/acta.chem.scand.46-1135

data_1559361
_publ_section_title
;
 Preparation, Infrared Spectra and Crystal Structure of
 Aquabis(hydroxymethanesulfonato)lead(II)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1135
_journal_page_last               1139
_journal_paper_doi               10.3891/acta.chem.scand.46-1135
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C2 H8 O9 Pb S2'
_chemical_formula_weight         447.40
_chemical_name_common
;
Aquabis(hydroxymethanesulfonato)lead(II)
;
_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                 91.934(15)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.471(1)
_cell_length_b                   17.679(3)
_cell_length_c                   9.481(1)
_cell_volume                     916.5(2)
_diffrn_ambient_temperature      122
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    19.01
_exptl_crystal_density_diffrn    3.18
_exptl_crystal_F_000             800
_refine_ls_goodness_of_fit_ref   0.89
_refine_ls_number_parameters     127
_refine_ls_number_reflns         4095
_refine_ls_R_factor_gt           0.024
_refine_ls_wR_factor_gt          0.034
_cod_data_source_file            Acta-Chem-Scand-1992-46-1135.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559361
The Crystal Structure of the Low-Temperature Au(80-nu)Cu(nu)Sn20 Phase
Karlsen, O. B.; Kjekshus, A.; Romming, C.; Rost, E.; Acta Chemica Scandinavica 46 (1992) 1076–1082; doi:10.3891/acta.chem.scand.46-1076

data_1559362
_publ_section_title
;
 The Crystal Structure of the Low-Temperature Au(80-nu)Cu(nu)Sn20 Phase
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1076
_journal_page_last               1082
_journal_paper_doi               10.3891/acta.chem.scand.46-1076
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'Au7 Cu9 Sn4'
_chemical_formula_weight         2425.52
_chemical_name_common
;
Au7Cu9Sn4
;
_space_group_IT_number           213
_space_group_name_Hall           'P 4bd 2ab 3'
_space_group_name_H-M_alt        'P 41 3 2'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      213
_symmetry_space_group_name_Hall  'P 4bd 2ab 3'
_symmetry_space_group_name_H-M   'P 41 3 2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   6.762(2)
_cell_length_b                   6.762(2)
_cell_length_c                   6.762(2)
_cell_volume                     309.19(16)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    108.6
_exptl_crystal_density_diffrn    13.018
_exptl_crystal_F_000             1013
_refine_ls_goodness_of_fit_ref   1.8
_refine_ls_number_parameters     9
_refine_ls_number_reflns         167
_refine_ls_R_factor_gt           0.041
_refine_ls_wR_factor_gt          0.032
_cod_data_source_file            Acta-Chem-Scand-1992-46-1976-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        309.2(3)
_cod_database_code               1559362
The Crystal Structure of the Low-Temperature Au(80-nu)Cu(nu)Sn20 Phase
Karlsen, O. B.; Kjekshus, A.; Romming, C.; Rost, E.; Acta Chemica Scandinavica 46 (1992) 1076–1082; doi:10.3891/acta.chem.scand.46-1076

data_1559363
_publ_section_title
;
 The Crystal Structure of the Low-Temperature Au(80-nu)Cu(nu)Sn20 Phase
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1076
_journal_page_last               1082
_journal_paper_doi               10.3891/acta.chem.scand.46-1076
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'Au4 Cu12 Sn4'
_chemical_formula_weight         2025.26
_chemical_name_common
;
Au4Cu12Sn4
;
_space_group_IT_number           213
_space_group_name_Hall           'P 4bd 2ab 3'
_space_group_name_H-M_alt        'P 41 3 2'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      213
_symmetry_space_group_name_Hall  'P 4bd 2ab 3'
_symmetry_space_group_name_H-M   'P 41 3 2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   6.662(2)
_cell_length_b                   6.662(2)
_cell_length_c                   6.662(2)
_cell_volume                     295.67(15)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    81.1
_exptl_crystal_density_diffrn    11.365
_exptl_crystal_F_000             863
_refine_ls_goodness_of_fit_ref   4.7
_refine_ls_number_parameters     9
_refine_ls_number_reflns         230
_refine_ls_R_factor_gt           0.051
_refine_ls_wR_factor_gt          0.055
_cod_data_source_file            Acta-Chem-Scand-1992-46-1976-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        295.7(3)
_cod_database_code               1559363
Helical Structures of Z,Z-1,4-Bis(3,5-di-tert-butylstyryl)benzene and Z,Z,Z-4,4'-Bis(3,5-di-tert-butylstyryl)stilbene in the Solid State
Hakansson, Mikael; Jagner, Susan; Sundahl, Mikael; Wennerstrom, Olof; Acta Chemica Scandinavica 46 (1992) 1160–1165; doi:10.3891/acta.chem.scand.46-1160

data_1559393
_publ_section_title
;
 Helical Structures of Z,Z-1,4-Bis(3,5-di-tert-butylstyryl)benzene and
 Z,Z,Z-4,4'-Bis(3,5-di-tert-butylstyryl)stilbene in the Solid State
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1160
_journal_page_last               1165
_journal_paper_doi               10.3891/acta.chem.scand.46-1160
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C38 H50'
_chemical_formula_weight         506.8
_chemical_name_common
;
Z,Z-1,4-Bis(3,5-di-tert-butylstyryl)benzene
;
_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                 97.76(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.665(5)
_cell_length_b                   22.315(4)
_cell_length_c                   15.298(4)
_cell_volume                     3269(2)
_diffrn_ambient_temperature      133
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.053
_exptl_crystal_density_diffrn    1.03
_exptl_crystal_F_000             1112
_refine_ls_number_parameters     343
_refine_ls_number_reflns         2494
_refine_ls_R_factor_gt           0.071
_refine_ls_wR_factor_gt          0.093
_cod_data_source_file            Acta-Chem-Scand-1992-46-1160-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        3269(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559393
Helical Structures of Z,Z-1,4-Bis(3,5-di-tert-butylstyryl)benzene and Z,Z,Z-4,4'-Bis(3,5-di-tert-butylstyryl)stilbene in the Solid State
Hakansson, Mikael; Jagner, Susan; Sundahl, Mikael; Wennerstrom, Olof; Acta Chemica Scandinavica 46 (1992) 1160–1165; doi:10.3891/acta.chem.scand.46-1160

data_1559394
_publ_section_title
;
 Helical Structures of Z,Z-1,4-Bis(3,5-di-tert-butylstyryl)benzene and
 Z,Z,Z-4,4'-Bis(3,5-di-tert-butylstyryl)stilbene in the Solid State
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1160
_journal_page_last               1165
_journal_paper_doi               10.3891/acta.chem.scand.46-1160
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C46.25 H57.5 Cl0.5 O0.5'
_chemical_formula_weight         637.7
_chemical_name_common
;
Z,Z,Z-4,4'-Bis(3,5-di-tert-butylstyryl)stilbene
;
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.789(5)
_cell_length_b                   14.789(5)
_cell_length_c                   17.995(10)
_cell_volume                     3936(3)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.090
_exptl_crystal_density_diffrn    1.08
_exptl_crystal_F_000             1384
_refine_ls_number_parameters     221
_refine_ls_number_reflns         1431
_refine_ls_R_factor_gt           0.082
_refine_ls_wR_factor_gt          0.085
_cod_data_source_file            Acta-Chem-Scand-1992-46-1160-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               1559394
Ferroelectric and piezoelectric properties, and crystal structures of (Bi,Na)(Ti,M)O3 (M = Nb, Ta)
Idemoto, Y.; Fujishiro, N.; Kitamura, N.; Journal of the Ceramic Society of Japan 128 (2020) 766–771; doi:10.2109/jcersj2.20060

data_1559397
_publ_section_title
;
 Ferroelectric and piezoelectric properties, and crystal structures of
 (Bi,Na)(Ti,M)O3 (M = Nb, Ta)
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              766
_journal_page_last               771
_journal_paper_doi               10.2109/jcersj2.20060
_journal_volume                  128
_journal_year                    2020
_chemical_formula_sum            'Bi0.488 Na0.512 Nb0.025 O3 Ti0.975'
_chemical_name_common            (Bi0.488Na0.512)(Ti0.975Nb0.025)O3
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            6
_cell_length_a                   5.5043(7)
_cell_length_b                   5.5043(7)
_cell_length_c                   13.54800(10)
_cell_volume                     355.48(6)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            BiNaTiNbO3.cif
_cod_data_source_block           BiNaTiNbO3
_cod_original_cell_volume        355.475801
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Bi0.488 Na0.512 Ti0.975 Nb0.025 O3'
_cod_database_code               1559397
Reactions between Selenocyanate and Bromine. Syntheses and Crystal Structures of Phenyltrimethylammonium Salts of Dibromoselenocyanate, [C6H5(CH3)3N][SeCNBr2], and Bromodiselenocyanate, [C6H5(CH3)3N][(SeCN)2Br]
Hauge, Sverre; Maroy, Kjartan; Acta Chemica Scandinavica 46 (1992) 1166–1169; doi:10.3891/acta.chem.scand.46-1166

data_1559403
_publ_section_title
;
 Reactions between Selenocyanate and Bromine. Syntheses and Crystal
 Structures of Phenyltrimethylammonium Salts of Dibromoselenocyanate,
 [C6H5(CH3)3N][SeCNBr2], and Bromodiselenocyanate,
 [C6H5(CH3)3N][(SeCN)2Br]
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1166
_journal_page_last               1169
_journal_paper_doi               10.3891/acta.chem.scand.46-1166
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C10 H14 Br2 N2 Se'
_chemical_formula_weight         401.0
_chemical_name_common
;
[C6H5(CH3)3N][SeCNBr2]
;
_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                 96.03(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.166(1)
_cell_length_b                   9.381(1)
_cell_length_c                   23.892(2)
_cell_volume                     1374.3(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    8.44
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_F_000             768
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1303
_refine_ls_R_factor_gt           0.063
_refine_ls_wR_factor_gt          0.053
_cod_data_source_file            Acta-Chem-Scand-1992-46-1166-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559403
Reactions between Selenocyanate and Bromine. Syntheses and Crystal Structures of Phenyltrimethylammonium Salts of Dibromoselenocyanate, [C6H5(CH3)3N][SeCNBr2], and Bromodiselenocyanate, [C6H5(CH3)3N][(SeCN)2Br]
Hauge, Sverre; Maroy, Kjartan; Acta Chemica Scandinavica 46 (1992) 1166–1169; doi:10.3891/acta.chem.scand.46-1166

data_1559404
_publ_section_title
;
 Reactions between Selenocyanate and Bromine. Syntheses and Crystal
 Structures of Phenyltrimethylammonium Salts of Dibromoselenocyanate,
 [C6H5(CH3)3N][SeCNBr2], and Bromodiselenocyanate,
 [C6H5(CH3)3N][(SeCN)2Br]
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1166
_journal_page_last               1169
_journal_paper_doi               10.3891/acta.chem.scand.46-1166
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C11 H14 Br N3 Se2'
_chemical_formula_weight         426.1
_chemical_name_common
;
[C6H5(CH3)3N][(SeCN)2Br]
;
_space_group_IT_number           33
_space_group_name_Hall           'P -2bc 2a'
_space_group_name_H-M_alt        'P 21 n b'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P -2bc 2a'
_symmetry_space_group_name_H-M   'P 21 n b'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.795(1)
_cell_length_b                   10.212(1)
_cell_length_c                   21.521(2)
_cell_volume                     1493.4(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    7.54
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_F_000             816
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1293
_refine_ls_R_factor_gt           0.054
_refine_ls_wR_factor_gt          0.047
_cod_data_source_file            Acta-Chem-Scand-1992-46-1166-2.cif
_cod_data_source_block           2
_cod_database_code               1559404
Crystallizations and Crystal Structure at 122 K of Anhydrous (E)-4-Hydroxybenzaldehyde Oxime
Jerslev, Bodil; Larsen, Sine; Acta Chemica Scandinavica 46 (1992) 1195–1199; doi:10.3891/acta.chem.scand.46-1195

data_1559405
_publ_section_title
;
 Crystallizations and Crystal Structure at 122 K of Anhydrous
 (E)-4-Hydroxybenzaldehyde Oxime
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1195
_journal_page_last               1199
_journal_paper_doi               10.3891/acta.chem.scand.46-1195
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C7 H7 N O2'
_chemical_formula_weight         137.14
_chemical_name_common
;
(E)-4-Hydroxybenzaldehyde Oxime
;
_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                 94.82(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.806(2)
_cell_length_b                   6.0157(12)
_cell_length_c                   15.744(3)
_cell_volume                     642.3(3)
_diffrn_ambient_temperature      122
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.838
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             288
_refine_ls_number_reflns         1069
_refine_ls_R_factor_gt           0.033
_refine_ls_wR_factor_gt          0.047
_cod_data_source_file            Acta-Chem-Scand-1992-46-1195.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559405