LMucko/crystallography-open-database huggingface dataset:
Layered Hydride CaNiGeH with a ZrCuSiAs-type Structure: Crystal Structure, Chemical Bonding, and Magnetism Induced by Mn Doping
Xiaofeng Liu; Satoru Matsuishi; Satoru Fujitsu; Toru Ishigaki; Takashi Kamiyama; Hideo Hosono; Journal of the American Chemical Society 134 (2012) 11687–11694; doi:10.1021/ja3026104

data_4118241
_publ_contact_author_email       xfliu@yahoo.cn
_publ_contact_author_name        'Xiaofeng Liu'
_publ_section_title
;
 Layered Hydride CaNiGeH with a ZrCuSiAs-type Structure: Crystal
 Structure, Chemical Bonding, and Magnetism Induced by Mn Doping
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11687
_journal_page_last               11694
_journal_paper_doi               10.1021/ja3026104
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Ca Ge H Mn0.1 Ni0.9'
_space_group_IT_number           129
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.99950(4)
_cell_length_b                   3.9995
_cell_length_c                   7.80056(20)
_cell_volume                     124.778(3)
_pd_phase_name                   CaNi.9Mn.1GeH
_cod_data_source_file            ja3026104_si_002.cif
_cod_data_source_block           added_by_XF
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Ca Ni0.9 Mn0.1 Ge H'
_cod_database_code               4118241
Layered Hydride CaNiGeH with a ZrCuSiAs-type Structure: Crystal Structure, Chemical Bonding, and Magnetism Induced by Mn Doping
Xiaofeng Liu; Satoru Matsuishi; Satoru Fujitsu; Toru Ishigaki; Takashi Kamiyama; Hideo Hosono; Journal of the American Chemical Society 134 (2012) 11687–11694; doi:10.1021/ja3026104

data_4118242
_publ_contact_author_email       xfliu@yahoo.cn
_publ_contact_author_name        'Xiaofeng Liu'
_publ_section_title
;
 Layered Hydride CaNiGeH with a ZrCuSiAs-type Structure: Crystal
 Structure, Chemical Bonding, and Magnetism Induced by Mn Doping
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11687
_journal_page_last               11694
_journal_paper_doi               10.1021/ja3026104
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Ca Ge H Mn0.05 Ni0.95'
_space_group_IT_number           129
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.00062(5)
_cell_length_b                   4.00062
_cell_length_c                   7.77622(9)
_cell_volume                     124.458(2)
_pd_phase_name                   CaNi.95Mn.05GeH
_cod_data_source_file            ja3026104_si_003.cif
_cod_data_source_block           added_by_XF
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Ca Ni0.95 Mn0.05 Ge H'
_cod_database_code               4118242
Layered Hydride CaNiGeH with a ZrCuSiAs-type Structure: Crystal Structure, Chemical Bonding, and Magnetism Induced by Mn Doping
Xiaofeng Liu; Satoru Matsuishi; Satoru Fujitsu; Toru Ishigaki; Takashi Kamiyama; Hideo Hosono; Journal of the American Chemical Society 134 (2012) 11687–11694; doi:10.1021/ja3026104

data_4118243
_publ_contact_author_email       xfliu@yahoo.cn
_publ_contact_author_name        'Xiaofeng Liu'
_publ_section_title
;
 Layered Hydride CaNiGeH with a ZrCuSiAs-type Structure: Crystal
 Structure, Chemical Bonding, and Magnetism Induced by Mn Doping
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11687
_journal_page_last               11694
_journal_paper_doi               10.1021/ja3026104
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Ca D Ge Ni'
_space_group_IT_number           129
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.999502(34)
_cell_length_b                   3.999502
_cell_length_c                   7.75966(17)
_cell_volume                     124.124(3)
_pd_phase_name                   CaNiGeD
_cod_data_source_file            ja3026104_si_004.cif
_cod_data_source_block           added_by_XF
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Ca Ni Ge D'
_cod_database_code               4118243
Layered Hydride CaNiGeH with a ZrCuSiAs-type Structure: Crystal Structure, Chemical Bonding, and Magnetism Induced by Mn Doping
Xiaofeng Liu; Satoru Matsuishi; Satoru Fujitsu; Toru Ishigaki; Takashi Kamiyama; Hideo Hosono; Journal of the American Chemical Society 134 (2012) 11687–11694; doi:10.1021/ja3026104

data_4118244
_publ_contact_author_email       xfliu@yahoo.cn
_publ_contact_author_name        'Xiaofeng Liu'
_publ_section_title
;
 Layered Hydride CaNiGeH with a ZrCuSiAs-type Structure: Crystal
 Structure, Chemical Bonding, and Magnetism Induced by Mn Doping
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11687
_journal_page_last               11694
_journal_paper_doi               10.1021/ja3026104
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Ca Ge H Ni'
_space_group_IT_number           129
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.00379(4)
_cell_length_b                   4.00379
_cell_length_c                   7.76501(20)
_cell_volume                     124.476(3)
_pd_phase_name                   CaNiGeH
_cod_data_source_file            ja3026104_si_005.cif
_cod_data_source_block           VESTA_phase_1
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Ca Ni Ge H'
_cod_database_code               4118244
The Crystal and Molecular Structure of Monofluoroacetamide
D. O. Hughes; R. W. H. Small; Acta Crystallographica 15 (1962) 933–940; doi:10.1107/S0365110X62002480

data_2310010
_publ_section_title
;
 The Crystal and Molecular Structure of Monofluoroacetamide
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              933
_journal_page_last               940
_journal_paper_doi               10.1107/S0365110X62002480
_journal_volume                  15
_journal_year                    1962
_chemical_formula_sum            'C2 H4 F N O'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.76
_cell_angle_beta                 100.42
_cell_angle_gamma                100.08
_cell_formula_units_Z            2
_cell_length_a                   5.103
_cell_length_b                   5.343
_cell_length_c                   6.901
_cell_volume                     174.045
_cod_data_source_file            prev_ja301318a_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The hyphens in the value '0-03098' of atom 'N' and value '0-02730'
of atom 'O' in the loop '_atom_site_aniso_' 
were changed to the points according to the original paper.

Robertas Stankevi\<c,
2015-03-19
;
_cod_database_code               2310010
The Crystal and Molecular Structure of Difluoroacetamide
D. O. Hughes; R. W. H. Small; Acta Crystallographica Sect. B 28 (1972) 2520–2524; doi:10.1107/S0567740872006405

data_2105330
_publ_section_title
;
 The Crystal and Molecular Structure of Difluoroacetamide
;
_journal_name_full               'Acta Crystallographica Sect. B'
_journal_page_first              2520
_journal_page_last               2524
_journal_paper_doi               10.1107/S0567740872006405
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'C2 H3 F2 N O'
_space_group_IT_number           14
_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
_cell_angle_beta                 128.3(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.143(5)
_cell_length_b                   12.809(2)
_cell_length_c                   7.037(4)
_cell_volume                     363.8(7)
_cod_data_source_file            prev_ja301318a_2.cif
_cod_data_source_block           8
_cod_original_cell_volume        363.802
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2105330
Vacuum-Deposited Small-Molecule Organic Solar Cells with High Power Conversion Efficiencies by Judicious Molecular Design and Device Optimization
Yi-Hong Chen; Li-Yen Lin; Chih-Wei Lu; Francis Lin; Zheng-Yu Huang; Hao-Wu Lin; Po-Han Wang; Yi-Hung Liu; Ken-Tsung Wong; Jianguo Wen; Dean J. Miller; Seth B. Darling; Journal of the American Chemical Society 134 (2012) 13616–13623; doi:10.1021/ja301872s

data_4118515
_publ_section_title
;
 Vacuum-Deposited Small-Molecule Organic Solar Cells with High Power
 Conversion Efficiencies by Judicious Molecular Design and Device
 Optimization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13616
_journal_page_last               13623
_journal_paper_doi               10.1021/ja301872s
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C30 H21 N5 S'
_chemical_formula_weight         483.580
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             11-11-22
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             11-11-22
_cell_angle_alpha                90.000
_cell_angle_beta                 93.997(4)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.9955(4)
_cell_length_b                   13.0986(6)
_cell_length_c                   20.8888(9)
_cell_volume                     2455.31(19)
_refine_ls_R_factor_all          0.067
_cod_data_source_file            ja301872s_si_002.cif
_cod_data_source_block           ic15034
_cod_original_cell_volume        2455.3(2)
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_database_code               4118515
Multicomponent Assembly of Proposed DNA Precursors in Water
Powner, Matthew W.; Zheng, Shao-Liang; Szostak, Jack W.; Journal of the American Chemical Society 134 (2012) 13889–13895; doi:10.1021/ja306176n

data_4118523
_publ_section_title
;
 Multicomponent Assembly of Proposed DNA Precursors in Water
;
_journal_coden_ASTM              JACSAT
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13889
_journal_page_last               13895
_journal_paper_doi               10.1021/ja306176n
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C9 H12 N6 O S'
_space_group_IT_number           2
_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                74.717(3)
_cell_angle_beta                 85.850(3)
_cell_angle_gamma                89.369(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6821(17)
_cell_length_b                   7.8451(18)
_cell_length_c                   9.734(2)
_cell_volume                     564.4(2)
_cod_data_source_file            ja306176n_si_004.cif
_cod_data_source_block           MP4-MCR-Me-Cd-Co1B1res
_cod_original_cell_volume        564.388
_cod_database_code               4118523
Multicomponent Assembly of Proposed DNA Precursors in Water
Powner, Matthew W.; Zheng, Shao-Liang; Szostak, Jack W.; Journal of the American Chemical Society 134 (2012) 13889–13895; doi:10.1021/ja306176n

data_4118524
_publ_section_title
;
 Multicomponent Assembly of Proposed DNA Precursors in Water
;
_journal_coden_ASTM              JACSAT
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13889
_journal_page_last               13895
_journal_paper_doi               10.1021/ja306176n
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C9 H12 N6 O S'
_space_group_IT_number           14
_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                90.00
_cell_angle_beta                 91.723(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7470(11)
_cell_length_b                   13.4408(17)
_cell_length_c                   9.6495(12)
_cell_volume                     1133.9(2)
_cod_data_source_file            ja306176n_si_005.cif
_cod_data_source_block           MP4-MCR-Me-Cd-Cx3
_cod_original_cell_volume        1133.95
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4118524
Multicomponent Assembly of Proposed DNA Precursors in Water
Powner, Matthew W.; Zheng, Shao-Liang; Szostak, Jack W.; Journal of the American Chemical Society 134 (2012) 13889–13895; doi:10.1021/ja306176n

data_4118525
_publ_section_title
;
 Multicomponent Assembly of Proposed DNA Precursors in Water
;
_journal_coden_ASTM              JACSAT
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13889
_journal_page_last               13895
_journal_paper_doi               10.1021/ja306176n
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C10 H13 N6 O S'
_space_group_IT_number           14
_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                90.00
_cell_angle_beta                 90.286(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.8428(16)
_cell_length_b                   17.383(3)
_cell_length_c                   16.123(3)
_cell_volume                     2478.3(8)
_cod_data_source_file            ja306176n_si_006.cif
_cod_data_source_block           MP4-MCR-Et-FC
_cod_original_cell_volume        2478.31
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4118525
N-Alkyldinaphthocarbazoles, Azaheptacenes, for Solution-Processed Organic Field-Effect Transistors
Toan V. Pho; Jonathan D. Yuen; Joshua A. Kurzman; Braden G. Smith; Maosheng Miao; Wesley T. Walker; Ram Seshadri; Fred Wudl; Journal of the American Chemical Society 134 (2012) 18185–18188; doi:10.1021/ja3082582

data_4118865
_publ_section_title
;
 N-Alkyldinaphthocarbazoles, Azaheptacenes, for Solution-Processed Organic
 Field-Effect Transistors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18185
_journal_page_last               18188
_journal_paper_doi               10.1021/ja3082582
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C40 H41 N'
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.706(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.340(2)
_cell_length_b                   5.8369(4)
_cell_length_c                   21.6277(13)
_cell_volume                     3057.4(4)
_pd_phase_name                   'CIF file'
_cod_data_source_file            ja3082582_si_001.cif
_cod_data_source_block           VESTA_phase_1
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4118865
Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates
Hailong Chen; Geoffroy Hautier; Gerbrand Ceder; Journal of the American Chemical Society 134 (2012) 19619–19627; doi:10.1021/ja3040834

data_4118935
_publ_section_title
;
 Synthesis, Computed Stability, and Crystal Structure of a New Family of
 Inorganic Compounds: Carbonophosphates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19619
_journal_page_last               19627
_journal_paper_doi               10.1021/ja3040834
_journal_volume                  134
_journal_year                    2012
_chemical_compound_source        synthetic
_chemical_formula_moiety         'C Cu O7 P, 3(Na)'
_chemical_formula_structural     'Na3 Cu (P O4) (C O3)'
_chemical_formula_sum            'C Cu Na3 O7 P'
_chemical_formula_weight         287.50
_chemical_name_common            Cu-sidorenkite
_chemical_name_systematic        ' ?'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_author_name               'Chen, HL'
_audit_creation_date             2012-08-31T16:30
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-08-31T16:30  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 88.942(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.0079(8)
_cell_length_b                   6.43969(20)
_cell_length_c                   5.16525(18)
_cell_measurement_radiation      Cr
_cell_measurement_temperature    300
_cell_measurement_theta_max      60
_cell_measurement_theta_min      2.5
_cell_measurement_wavelength     2.2897
_cell_volume                     299.58(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_radiation_wavelength     2.2897
_exptl_absorpt_coefficient_mu    30.089
_exptl_crystal_density_diffrn    3.187
_pd_block_id                     2012-08-31T16:30|TEST2|mpc|Overall
_pd_char_atten_coef_mu_calc      2.561
_pd_phase_name
;
;
_pd_prep_temperature             500
_refine_ls_goodness_of_fit_all   1.99
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          7.35
_refine_ls_shift/su_mean         1.90
_cod_data_source_file            ja3040834_si_002.cif
_cod_data_source_block           TEST2_phase_1
_cod_original_cell_volume        299.57(4)
_cod_database_code               4118935
Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates
Hailong Chen; Geoffroy Hautier; Gerbrand Ceder; Journal of the American Chemical Society 134 (2012) 19619–19627; doi:10.1021/ja3040834

data_4118936
_publ_section_title
;
 Synthesis, Computed Stability, and Crystal Structure of a New Family of
 Inorganic Compounds: Carbonophosphates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19619
_journal_page_last               19627
_journal_paper_doi               10.1021/ja3040834
_journal_volume                  134
_journal_year                    2012
_chemical_compound_source        synthetic
_chemical_formula_moiety         'C Co O7 P, 3(Na)'
_chemical_formula_structural     'Na3 Co (P O4) (C O3)'
_chemical_formula_sum            'C Co Na3 O7 P'
_chemical_formula_weight         282.88
_chemical_name_common            Co-sidorenkite
_chemical_name_systematic        ' ?'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_author_name               'Chen, HL'
_audit_creation_date             2012-08-31T16:30
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-08-31T16:30  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 89.4853(17)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.89282(22)
_cell_length_b                   6.61758(9)
_cell_length_c                   5.14560(7)
_cell_measurement_radiation      Synchrotron
_cell_measurement_temperature    300
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.775192
_cell_volume                     302.801(9)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_radiation_wavelength     0.775192
_exptl_absorpt_coefficient_mu    4.176
_exptl_crystal_density_diffrn    3.103
_pd_block_id                     2012-08-31T16:30|TEST2|mpc|Overall
_pd_char_atten_coef_mu_calc      2.561
_pd_phase_name
;
;
_pd_prep_temperature             400
_refine_ls_goodness_of_fit_all   2.54
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ja3040834_si_003.cif
_cod_data_source_block           TEST2_phase_1
_cod_original_cell_volume        302.801(13)
_cod_database_code               4118936