LMucko/crystallography-open-database huggingface dataset:
Bonding, Ion Mobility, and Rate-Limiting Steps in Deintercalation Reactions with ThCr2Si2-type KNi2Se2
James R. Neilson; Tyrel M. McQueen; Journal of the American Chemical Society 134 (2012) 7750–7757; doi:10.1021/ja212012k

data_4117903
_publ_contact_author_address     'Dept of Chem Johns Hopkins University'
_publ_contact_author_email       mcqueen@jhu.edu
_publ_contact_author_name        'T. M. McQueen'
_publ_section_title
;
 Bonding, Ion Mobility, and Rate-Limiting Steps in Deintercalation
 Reactions with ThCr2Si2-type KNi2Se2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7750
_journal_page_last               7757
_journal_paper_doi               10.1021/ja212012k
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'K Ni2 Se2'
_chemical_formula_weight         314.41
_chemical_name_common            'Potassium Nickel Selenide'
_chemical_name_systematic        'Potassium Dinickel Diselenide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.908900(5)
_cell_length_b                   3.9089
_cell_length_c                   13.412281(25)
_cell_measurement_temperature    300
_cell_volume                     204.9329(5)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41335(4)
_diffrn_radiation_wavelength_details '11-BM Advanced Photon Source'
_exptl_crystal_density_diffrn    5.095
_refine_ls_goodness_of_fit_all   1.71
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ja212012k_si_002.cif
_cod_data_source_block           KNI2SE2_publ
_cod_original_cell_volume        204.9330(10)
_cod_database_code               4117903
Bonding, Ion Mobility, and Rate-Limiting Steps in Deintercalation Reactions with ThCr2Si2-type KNi2Se2
James R. Neilson; Tyrel M. McQueen; Journal of the American Chemical Society 134 (2012) 7750–7757; doi:10.1021/ja212012k

data_4117904
_publ_contact_author_address     'Dept of Chem Johns Hopkins University'
_publ_contact_author_email       mcqueen@jhu.edu
_publ_contact_author_name        'T. M. McQueen'
_publ_section_title
;
 Bonding, Ion Mobility, and Rate-Limiting Steps in Deintercalation
 Reactions with ThCr2Si2-type KNi2Se2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7750
_journal_page_last               7757
_journal_paper_doi               10.1021/ja212012k
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'K0.95 Ni2 Se2'
_chemical_formula_weight         312.45
_chemical_name_common            'Potassium Nickel Selenide'
_chemical_name_systematic        'Potassium Dinickel Diselenide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.9061(1)
_cell_length_b                   3.9061
_cell_length_c                   13.4278(3)
_cell_measurement_temperature    300
_cell_volume                     204.876(7)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.2127
_diffrn_radiation_wavelength_details '11-ID-B Advanced Photon Source'
_exptl_crystal_density_diffrn    5.065
_refine_ls_goodness_of_fit_all   6.70
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ja212012k_si_003.cif
_cod_data_source_block           K095NI2SE2_publ
_cod_database_code               4117904
Bonding, Ion Mobility, and Rate-Limiting Steps in Deintercalation Reactions with ThCr2Si2-type KNi2Se2
James R. Neilson; Tyrel M. McQueen; Journal of the American Chemical Society 134 (2012) 7750–7757; doi:10.1021/ja212012k

data_4117905
_publ_contact_author_address     'Dept of Chem Johns Hopkins University'
_publ_contact_author_email       mcqueen@jhu.edu
_publ_contact_author_name        'T. M. McQueen'
_publ_section_title
;
 Bonding, Ion Mobility, and Rate-Limiting Steps in Deintercalation
 Reactions with ThCr2Si2-type KNi2Se2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7750
_journal_page_last               7757
_journal_paper_doi               10.1021/ja212012k
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'K0.9 Ni2 Se2'
_chemical_formula_weight         310.50
_chemical_name_common            'Potassium Nickel Selenide'
_chemical_name_systematic        'Potassium Dinickel Diselenide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.9018(1)
_cell_length_b                   3.9018
_cell_length_c                   13.469(1)
_cell_measurement_temperature    300
_cell_volume                     205.053(16)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.2127
_diffrn_radiation_wavelength_details '11-ID-B Advanced Photon Source'
_exptl_crystal_density_diffrn    5.029
_refine_ls_goodness_of_fit_all   7.94
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ja212012k_si_004.cif
_cod_data_source_block           K09NI2SE2_publ
_cod_original_cell_volume        205.05(1)
_cod_database_code               4117905
Bonding, Ion Mobility, and Rate-Limiting Steps in Deintercalation Reactions with ThCr2Si2-type KNi2Se2
James R. Neilson; Tyrel M. McQueen; Journal of the American Chemical Society 134 (2012) 7750–7757; doi:10.1021/ja212012k

data_4117906
_publ_contact_author_address     'Dept of Chem Johns Hopkins University'
_publ_contact_author_email       mcqueen@jhu.edu
_publ_contact_author_name        'T. M. McQueen'
_publ_section_title
;
 Bonding, Ion Mobility, and Rate-Limiting Steps in Deintercalation
 Reactions with ThCr2Si2-type KNi2Se2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7750
_journal_page_last               7757
_journal_paper_doi               10.1021/ja212012k
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'K0.8 Ni2 Se2'
_chemical_formula_weight         306.59
_chemical_name_common            'Potassium Nickel Selenide'
_chemical_name_systematic        'Potassium Dinickel Diselenide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.8922(2)
_cell_length_b                   3.8922
_cell_length_c                   13.523(1)
_cell_measurement_temperature    300
_cell_volume                     204.863(18)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.2127
_diffrn_radiation_wavelength_details '11-ID-B Advanced Photon Source'
_exptl_crystal_density_diffrn    4.969
_refine_ls_goodness_of_fit_all   7.48
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.02
_cod_data_source_file            ja212012k_si_005.cif
_cod_data_source_block           K08NI2SE2_publ
_cod_original_cell_volume        204.91(3)
_cod_database_code               4117906
New Crystal Structure: Synthesis and Characterization of Hexagonal Wurtzite MnO
Ki Min Nam; Yong-Il Kim; Younghun Jo; Seung Mi Lee; Bog G. Kim; Ran Choi; Sang-Il Choi; Hyunjoon Song; Joon T. Park; Journal of the American Chemical Society 134 (2012) 8392–8395; doi:10.1021/ja302440y

data_4117966
_publ_section_title
;
 New Crystal Structure: Synthesis and Characterization of Hexagonal
 Wurtzite MnO
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8392
_journal_page_last               8395
_journal_paper_doi               10.1021/ja302440y
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Mn O'
_chemical_formula_weight         70.94
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_audit_author_name               yikim
_audit_creation_date             2012-03-02T21:35
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-03-02T21:35  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   3.37170(18)
_cell_length_b                   3.3717
_cell_length_c                   5.3855(7)
_cell_volume                     53.022(7)
_computing_structure_refinement  GSAS
_pd_block_id                     2012-03-02T21:35|MNO-F02_phase1|yikim||
_pd_phase_name                   h-MnO
_refine_ls_goodness_of_fit_all   1.18
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.03
_cod_data_source_file            ja302440y_si_002.cif
_cod_data_source_block           MNO-F02_publ
_cod_database_code               4117966
High-pressure phase transitions and equations of state in NiSi. III. A new high-pressure phase of NiSi
Wood, Ian G.; Ahmed, Jabraan; Dobson, David P.; Vočadlo, Lidunka; Journal of Applied Crystallography 46 (2013) 14–24; doi:10.1107/S0021889812047085

data_2300375
_publ_section_title
;
 High-pressure phase transitions and equations of state in NiSi. III. A
 new high-pressure phase of NiSi
;
_journal_coeditor_code           ks5332
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              14
_journal_page_last               24
_journal_paper_doi               10.1107/S0021889812047085
_journal_volume                  46
_journal_year                    2013
_chemical_formula_sum            'Al2 O3'
_chemical_formula_weight         101.96
_chemical_name_systematic        ' ?'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   4.76029(34)
_cell_length_b                   4.76029
_cell_length_c                   12.9920(11)
_cell_volume                     254.96(3)
_pd_block_id                     2012-07-25T10:11|XU1279_R2_phase1|Ian_G_Wood||
_pd_phase_name                   Alumina
_cod_data_source_file            ks5332.cif
_cod_data_source_block           XU1279_R2_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (14
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (51 time).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        254.961(22)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2300375
High-pressure phase transitions and equations of state in NiSi. III. A new high-pressure phase of NiSi
Wood, Ian G.; Ahmed, Jabraan; Dobson, David P.; Vočadlo, Lidunka; Journal of Applied Crystallography 46 (2013) 14–24; doi:10.1107/S0021889812047085

data_2300376
_publ_section_title
;
 High-pressure phase transitions and equations of state in NiSi. III. A
 new high-pressure phase of NiSi
;
_journal_coeditor_code           ks5332
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              14
_journal_page_last               24
_journal_paper_doi               10.1107/S0021889812047085
_journal_volume                  46
_journal_year                    2013
_chemical_formula_sum            'Ni Si'
_chemical_formula_weight         86.79
_chemical_name_systematic        ' ?'
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.49678(5)
_cell_length_b                   4.49678
_cell_length_c                   4.49678
_cell_volume                     90.9295(10)
_pd_block_id                     2012-07-25T10:11|XU1279_R2_phase2|Ian_G_Wood||
_pd_phase_name                   'epsilon FeSi phase'
_cod_data_source_file            ks5332.cif
_cod_data_source_block           XU1279_R2_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (26
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (42 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        90.9290(30)
_cod_database_code               2300376
High-pressure phase transitions and equations of state in NiSi. III. A new high-pressure phase of NiSi
Wood, Ian G.; Ahmed, Jabraan; Dobson, David P.; Vočadlo, Lidunka; Journal of Applied Crystallography 46 (2013) 14–24; doi:10.1107/S0021889812047085

data_2300377
_publ_section_title
;
 High-pressure phase transitions and equations of state in NiSi. III. A
 new high-pressure phase of NiSi
;
_journal_coeditor_code           ks5332
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              14
_journal_page_last               24
_journal_paper_doi               10.1107/S0021889812047085
_journal_volume                  46
_journal_year                    2013
_chemical_formula_sum            'Ni Si'
_chemical_formula_weight         86.79
_chemical_name_systematic        ' ?'
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.27350(15)
_cell_length_b                   3.02662(12)
_cell_length_c                   4.69776(6)
_cell_volume                     46.544(3)
_pd_block_id                     2012-07-25T10:11|XU1279_R2_phase3|Ian_G_Wood||
_pd_phase_name                   'Pmmn phase'
_cod_data_source_file            ks5332.cif
_cod_data_source_block           XU1279_R2_phase_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (28
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (30 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        46.5440(10)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               2300377
Crystal structure determination by combined synchrotron powder X-ray diffraction and crystal structure prediction: 1 : 1 l-ephedrine d-tartrate
Wu, Han; Habgood, Matthew; Parker, Julia E.; Reeves-McLaren, Nik; Cockcroft, Jeremy K.; Vickers, Martin; West, Anthony R.; Jones, Alan G.; CrystEngComm 15 (2013) 1853–; doi:10.1039/c2ce26097b

data_7209206
_publ_section_title
;
 Crystal structure determination by combined synchrotron powder X-ray
 diffraction and crystal structure prediction: 1&#x2009;:&#x2009;1
 l-ephedrine d-tartrate
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1853
_journal_paper_doi               10.1039/c2ce26097b
_journal_volume                  15
_journal_year                    2013
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C10 H16 N O +, C4 H5 O6 -'
_chemical_formula_sum            'C14 H21 N O7'
_chemical_formula_weight         315.32
_chemical_name_common            '(1R,2S)-(-)-Ephedrine D-(-)-tartaric acid'
_chemical_name_systematic        '(1R,2S)-(-)-Ephedrine D-(-)-tartaric acid'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.96126(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.828100(26)
_cell_length_b                   7.194290(18)
_cell_length_c                   5.730350(14)
_cell_measurement_reflns_used    243
_cell_measurement_temperature    295
_cell_volume                     772.006(3)
_diffrn_ambient_temperature      295
_diffrn_detector                 MAC
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.826146
_diffrn_source                   synchrotron
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       plate
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        30.000
_pd_meas_2theta_range_min        4.000
_pd_meas_number_of_points        26001
_pd_proc_ls_prof_R_factor        0.05555
_pd_proc_ls_prof_wR_expected     0.03884
_pd_proc_ls_prof_wR_factor       0.07281
_refine_ls_goodness_of_fit_all   1.874
_cod_data_source_file            c2ce26097b.txt
_cod_data_source_block           CIF_11LDTARTRATE
_cod_original_cell_volume        772.0060(29)
_cod_original_sg_symbol_Hall     P_2yb
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7209206
Refinement of the crystal structure of In~2~O~3~ at two wavelengths
Marezio, M.; Acta Crystallographica 66 (1966) 723–728; doi:10.1107/s0365110x66001749

data_2310009
_publ_section_title
;
 Refinement of the crystal structure of In~2~O~3~ at two wavelengths
;
_journal_coden_ASTM              ACCRA9
_journal_issue                   6
_journal_name_full               'Acta Crystallographica'
_journal_page_first              723
_journal_page_last               728
_journal_paper_doi               10.1107/s0365110x66001749
_journal_volume                  66
_journal_year                    1966
_chemical_formula_structural     'In2 O3'
_chemical_formula_sum            'In2 O3'
_chemical_name_systematic        'Indium Oxide'
_space_group_IT_number           206
_symmetry_Int_Tables_number      206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            16
_cell_length_a                   10.117(1)
_cell_length_b                   10.117(1)
_cell_length_c                   10.117(1)
_cell_volume                     1035.51(18)
_cod_data_source_file            In2O3_Ia-3_DC235.cif
_cod_data_source_block           chateigner_1508504
_cod_original_cell_volume        1035.51
_cod_database_code               2310009
(Sr1-xBax)FeO2 (0.4 <=x<= 1): A New Oxygen-Deficient Perovskite Structure
Takafumi Yamamoto; Yoji Kobayashi; Naoaki Hayashi; Cédric Tassel; Takashi Saito; Shoji Yamanaka; Mikio Takano; Kenji Ohoyama; Yuichi Shimakawa; Kazuyoshi Yoshimura; Hiroshi Kageyama; Journal of the American Chemical Society 134 (2012) 11444–11454; doi:10.1021/ja3007403

data_4118236
_publ_section_title
;
 (Sr1-xBax)FeO2 (0.4 <=x<= 1): A New Oxygen-Deficient Perovskite Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11444
_journal_page_last               11454
_journal_paper_doi               10.1021/ja3007403
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Ba0.8 Fe O2 Sr0.2'
_space_group_IT_number           123
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.30167(16)
_cell_length_b                   8.30167(16)
_cell_length_c                   3.84632(9)
_cell_volume                     265.080(10)
_pd_phase_name                   'New structure'
_cod_data_source_file            ja3007403_si_002.cif
_cod_data_source_block           VESTA_phase_1
_cod_original_formula_sum        'Fe O2 Sr0.2 Ba0.8'
_cod_database_code               4118236