LMucko/crystallography-open-database huggingface dataset:
Structure of vanadocene in the temperature interval 108–357 K and the nature of the ring disorder
Antipin, M. Yu.; Boese, R.; Acta Crystallographica Section B 52 (1996) 314–322; doi:10.1107/S0108768195012213

data_2101472
_publ_section_title
;
 Structure of vanadocene in the temperature interval 108--357 K and the
 nature of the ring disorder
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              314
_journal_page_last               322
_journal_paper_doi               10.1107/S0108768195012213
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H10 V'
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 88.80(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.8850(10)
_cell_length_b                   8.013(3)
_cell_length_c                   9.251(3)
_cell_volume                     436.1(2)
_diffrn_ambient_temperature      297
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            bk0022.cif
_cod_original_formula_sum        'C10 H10 V1'
_cod_database_code               2101472
Structure of vanadocene in the temperature interval 108–357 K and the nature of the ring disorder
Antipin, M. Yu.; Boese, R.; Acta Crystallographica Section B 52 (1996) 314–322; doi:10.1107/S0108768195012213

data_2101473
_publ_section_title
;
 Structure of vanadocene in the temperature interval 108--357 K and the
 nature of the ring disorder
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              314
_journal_page_last               322
_journal_paper_doi               10.1107/S0108768195012213
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H10 V'
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.52(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.934(2)
_cell_length_b                   8.013(4)
_cell_length_c                   9.344(4)
_cell_volume                     444.1(3)
_diffrn_ambient_temperature      357
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            bk0022.cif
_cod_data_source_block           bk0022f
_cod_original_cell_volume        444.2(5)
_cod_original_formula_sum        'C10 H10 V1'
_cod_database_code               2101473
Effects of H/D substitution on thermal vibrations in piperazinium hexanoate-h~11~,d~11~
Luo, J.; Ruble, J. R.; Craven, B. M.; McMullan, R. K.; Acta Crystallographica Section B 52 (1996) 357–368; doi:10.1107/S0108768195011025

data_2101474
_publ_section_title
;
 Effects of H/D substitution on thermal vibrations in piperazinium
 hexanoate-h~11~,d~11~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              357
_journal_page_last               368
_journal_paper_doi               10.1107/S0108768195011025
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '0.5(C4 H12 N2), C6 H11 O2'
_chemical_formula_sum            'C8 H17 N O2'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.71(3)
_cell_angle_beta                 93.64(3)
_cell_angle_gamma                97.63(3)
_cell_formula_units_Z            2
_cell_length_a                   5.753(2)
_cell_length_b                   7.498(3)
_cell_length_c                   10.649(4)
_cell_measurement_temperature    15
_cell_volume                     435.9(3)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.1584[1]
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2980
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  .765
_exptl_absorpt_correction_T_min  .449
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      1.145
_exptl_crystal_size_max          4.4
_exptl_crystal_size_mid          2.4
_exptl_crystal_size_min          1.0
_refine_ls_goodness_of_fit_obs   2.703
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2535
_refine_ls_R_factor_obs          0.076
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_obs         0.090
_reflns_number_observed          2232
_reflns_number_total             2980
_cod_data_source_file            bk0025.cif
_cod_data_source_block           bk0025a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19
;
_cod_original_cell_volume        435.89
_cod_database_code               2101474
Effects of H/D substitution on thermal vibrations in piperazinium hexanoate-h~11~,d~11~
Luo, J.; Ruble, J. R.; Craven, B. M.; McMullan, R. K.; Acta Crystallographica Section B 52 (1996) 357–368; doi:10.1107/S0108768195011025

data_2101475
_publ_section_title
;
 Effects of H/D substitution on thermal vibrations in piperazinium
 hexanoate-h~11~,d~11~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              357
_journal_page_last               368
_journal_paper_doi               10.1107/S0108768195011025
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '0.5(C4 H12 N2), C6 D11 O2'
_chemical_formula_sum            'C8 H6 D11 N O2'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.81(2)
_cell_angle_beta                 93.66(2)
_cell_angle_gamma                97.66(2)
_cell_formula_units_Z            2
_cell_length_a                   5.7500(10)
_cell_length_b                   7.486(2)
_cell_length_c                   10.622(4)
_cell_measurement_temperature    15
_cell_volume                     433.6(2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.04620(10)
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3657
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  .854
_exptl_absorpt_correction_T_min  .748
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      1.305
_exptl_crystal_size_max          3.4
_exptl_crystal_size_mid          1.6
_exptl_crystal_size_min          1.6
_refine_ls_goodness_of_fit_obs   1.373
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3235
_refine_ls_R_factor_obs          0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          3509
_reflns_number_total             3657
_cod_data_source_file            bk0025.cif
_cod_data_source_block           bk0025b
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19
;
_cod_original_cell_volume        433.59
_cod_original_formula_sum        'C8 H6 D11 N1 O2'
_cod_database_code               2101475
Crystal and magnetic structure of piezoelectric, ferrimagnetic and magnetoelectric aluminium iron oxide FeAlO~3~ from neutron powder diffraction
Bouree, F.; Baudour, J. L.; Elbadraoui, E.; Musso, J.; Laurent, C.; Rousset, A.; Acta Crystallographica Section B 52 (1996) 217–222; doi:10.1107/S0108768195010330

data_2101477
_publ_section_title
;
 Crystal and magnetic structure of piezoelectric, ferrimagnetic and
 magnetoelectric aluminium iron oxide FeAlO~3~ from neutron powder
 diffraction
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              217
_journal_page_last               222
_journal_paper_doi               10.1107/S0108768195010330
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Al Fe O3'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   4.98390(10)
_cell_length_b                   8.5544(2)
_cell_length_c                   9.2413(2)
_cell_measurement_temperature    298
_cell_volume                     393.996(15)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.2268
_cod_data_source_file            br0041.cif
_cod_data_source_block           br0041a
_cod_original_cell_volume        394
_cod_original_formula_sum        'Al1 Fe1 O3'
_cod_database_code               2101477
Crystal and magnetic structure of piezoelectric, ferrimagnetic and magnetoelectric aluminium iron oxide FeAlO~3~ from neutron powder diffraction
Bouree, F.; Baudour, J. L.; Elbadraoui, E.; Musso, J.; Laurent, C.; Rousset, A.; Acta Crystallographica Section B 52 (1996) 217–222; doi:10.1107/S0108768195010330

data_2101478
_publ_section_title
;
 Crystal and magnetic structure of piezoelectric, ferrimagnetic and
 magnetoelectric aluminium iron oxide FeAlO~3~ from neutron powder
 diffraction
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              217
_journal_page_last               222
_journal_paper_doi               10.1107/S0108768195010330
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Al Fe O3'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   4.97920(10)
_cell_length_b                   8.5466(2)
_cell_length_c                   9.2345(2)
_cell_measurement_temperature    30
_cell_volume                     392.976(15)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.2268
_cod_data_source_file            br0041.cif
_cod_data_source_block           br0041b
_cod_original_cell_volume        393
_cod_original_formula_sum        'Al1 Fe1 O3'
_cod_database_code               2101478
Structures of four <i>o</i>-nitrobenzonitriles
Britton, D.; Cramer, C. J.; Acta Crystallographica Section B 52 (1996) 344–351; doi:10.1107/S0108768195010500

data_2101479
_publ_section_title
;
 Structures of four <i>o</i>-nitrobenzonitriles
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              344
_journal_page_last               351
_journal_paper_doi               10.1107/S0108768195010500
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C7 H3 Cl N2 O2'
_chemical_formula_weight         182.57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.469(5)
_cell_length_b                   14.752(7)
_cell_length_c                   10.859(5)
_cell_volume                     1516.9(13)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.453
_exptl_crystal_density_diffrn    1.599(2)
_exptl_crystal_F_000             736
_cod_data_source_file            cr0483.cif
_cod_data_source_block           cr0483a
_cod_original_cell_volume        1517(2)
_cod_original_formula_sum        'C7 H3 Cl1 N2 O2'
_cod_database_code               2101479
Structures of four <i>o</i>-nitrobenzonitriles
Britton, D.; Cramer, C. J.; Acta Crystallographica Section B 52 (1996) 344–351; doi:10.1107/S0108768195010500

data_2101480
_publ_section_title
;
 Structures of four <i>o</i>-nitrobenzonitriles
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              344
_journal_page_last               351
_journal_paper_doi               10.1107/S0108768195010500
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C8 H6 N2 O2'
_chemical_formula_weight         162.15
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.969(2)
_cell_length_b                   14.728(4)
_cell_length_c                   10.179(3)
_cell_volume                     1494.5(7)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.100
_exptl_crystal_density_diffrn    1.4410(10)
_exptl_crystal_F_000             736
_cod_data_source_file            cr0483.cif
_cod_data_source_block           cr0483b
_cod_original_cell_volume        1495.0(10)
_cod_database_code               2101480
Structures of four <i>o</i>-nitrobenzonitriles
Britton, D.; Cramer, C. J.; Acta Crystallographica Section B 52 (1996) 344–351; doi:10.1107/S0108768195010500

data_2101481
_publ_section_title
;
 Structures of four <i>o</i>-nitrobenzonitriles
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              344
_journal_page_last               351
_journal_paper_doi               10.1107/S0108768195010500
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C7 H3 Cl N2 O2'
_chemical_formula_weight         152.57
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 118.22(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.889(2)
_cell_length_b                   15.064(12)
_cell_length_c                   7.311(4)
_cell_volume                     765.6(8)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.449
_exptl_crystal_density_diffrn    1.584(2)
_exptl_crystal_F_000             672
_cod_data_source_file            cr0483.cif
_cod_data_source_block           cr0483c
_cod_original_cell_volume        766.0(10)
_cod_original_formula_sum        'C7 H3 Cl1 N2 O2'
_cod_database_code               2101481
Structures of four <i>o</i>-nitrobenzonitriles
Britton, D.; Cramer, C. J.; Acta Crystallographica Section B 52 (1996) 344–351; doi:10.1107/S0108768195010500

data_2101482
_publ_section_title
;
 Structures of four <i>o</i>-nitrobenzonitriles
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              344
_journal_page_last               351
_journal_paper_doi               10.1107/S0108768195010500
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C7 H3 N3 O4'
_chemical_formula_weight         193.12
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.081(6)
_cell_length_b                   9.027(4)
_cell_length_c                   6.545(3)
_cell_volume                     772.8(6)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.131
_exptl_crystal_density_diffrn    1.660(2)
_exptl_crystal_F_000             392
_cod_data_source_file            cr0483.cif
_cod_data_source_block           cr0483d
_cod_original_cell_volume        773.0(10)
_cod_database_code               2101482
Structure of the charge-transfer salt 2,2',5,5'-tetraselenafulvalene–7,7,8,8-tetracyano-<i>p</i>-quinodimethane (TSeF–TCNQ)
Corfield, P. W. R.; La Placa, S. J.; Acta Crystallographica Section B 52 (1996) 384–387; doi:10.1107/S0108768195012286

data_2101483
_publ_section_title
;
 Structure of the charge-transfer salt
 2,2',5,5'-tetraselenafulvalene--7,7,8,8-tetracyano-<i>p</i>-quinodimethane
 (TSeF--TCNQ)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              384
_journal_page_last               387
_journal_paper_doi               10.1107/S0108768195012286
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C18 H8 N4 Se4'
_chemical_formula_weight         596.13
_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                90.0
_cell_angle_beta                 104.131(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   12.5048(4)
_cell_length_b                   3.8724(2)
_cell_length_c                   18.5041(7)
_cell_volume                     868.92(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    11.57
_exptl_crystal_density_diffrn    2.28
_exptl_crystal_F_000             560
_cod_data_source_file            cr0487.cif
_cod_data_source_block           cr0487a
_cod_original_cell_volume        868.9
_cod_database_code               2101483
Structure at 200 and 298 K and X-ray investigations of the phase transition at 242 K of [NH~2~(CH~3~)~2~]~3~Sb~2~Cl~9~ (DMACA)
Zaleski, J.; Pietraszko, A.; Acta Crystallographica Section B 52 (1996) 287–295; doi:10.1107/S0108768195010615

data_2101489
_publ_section_title
;
 Structure at 200 and 298 K and X-ray investigations of the phase
 transition at 242 K of [NH~2~(CH~3~)~2~]~3~Sb~2~Cl~9~ (DMACA)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              287
_journal_page_last               295
_journal_paper_doi               10.1107/S0108768195010615
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C6 H24 Cl9 N3 Sb2'
_chemical_formula_weight         700.8
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.81(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.470(3)
_cell_length_b                   9.034(3)
_cell_length_c                   14.080(4)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    200
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9.5
_cell_volume                     1198.4(6)
_diffrn_measurement_device       'Kuma KM-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10529
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.28
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.50
_refine_ls_goodness_of_fit_obs   0.95
_refine_ls_hydrogen_treatment
;H atoms were placed in calculated positions; methyl H atoms
were not refined, positional and displacement parameters for
all others were refined
;
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4613
_refine_ls_R_factor_obs          0.0241
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0252
_reflns_number_observed          4613
_reflns_number_total             5788
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            hr0024.cif
_cod_data_source_block           hr0024a
_cod_original_cell_volume        1198.4(4)
_cod_database_code               2101489