LMucko/crystallography-open-database huggingface dataset:
Magnetic Structure and Electromagnetic Properties of LnCrAsO with a ZrCuSiAs-type Structure (Ln = La, Ce, Pr, and Nd)
Sang-Won Park; Hiroshi Mizoguchi; Katsuaki Kodama; Shin-ichi Shamoto; Toshiya Otomo; Satoru Matsuishi; Toshio Kamiya; Hideo Hosono; Inorganic Chemistry 52 (2013) 13363–13368; doi:10.1021/ic401487q

data_4336804
_publ_contact_author_address     'Tokyo Inst. Tech., Japan'
_publ_contact_author_email       hosono@lucid.msl.titech.ac.jp
_publ_contact_author_name        Hosono
_publ_section_title
;
 Magnetic Structure and Electromagnetic Properties of LnCrAsO with a
 ZrCuSiAs-type Structure (Ln = La, Ce, Pr, and Nd)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13363
_journal_page_last               13368
_journal_paper_doi               10.1021/ic401487q
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'As Cr Nd O'
_chemical_formula_sum            'As Cr Nd O'
_chemical_name_common            'Neodymium chromium oxyarsenide'
_chemical_name_mineral           NdCrAsO
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_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                   3.97000(7)
_cell_length_b                   3.97000(7)
_cell_length_c                   8.8760(3)
_cell_volume                     139.894(6)
_diffrn_ambient_temperature      300
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5413
_exptl_crystal_colour            black
_cod_data_source_file            ic401487q_si_001_2.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4336804
Selective Hg2+ Sensing Behaviors of Rhodamine Derivatives with Extended Conjugation Based on Two Successive Ring-Opening Processes
Chunyan Wang; Keith Man-Chung Wong; Inorganic Chemistry 52 (2013) 13432–13441; doi:10.1021/ic401810x

data_4336819
_publ_section_title
;
 Selective Hg2+ Sensing Behaviors of Rhodamine Derivatives with Extended
 Conjugation Based on Two Successive Ring-Opening Processes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13432
_journal_page_last               13441
_journal_paper_doi               10.1021/ic401810x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C42 H40 N6 O4'
_chemical_formula_weight         692.800
_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             10-12-28
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             10-12-28
_cell_angle_alpha                90.000
_cell_angle_beta                 97.541(4)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   20.534(4)
_cell_length_b                   11.363(2)
_cell_length_c                   21.140(5)
_cell_volume                     4889.9(17)
_refine_ls_R_factor_all          0.158
_cod_data_source_file            ic401810x_si_005.cif
_cod_data_source_block           wt2237w-shelxl
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_database_code               4336819
Crystal Structures and Photoluminescence across the La2Si2O7-Ho2Si2O7 System
Alberto J. Fernández-Carrión; Mathieu Allix; Manuel Ocaña; Jorge García-Sevillano; Fernando Cusso; Andrew N. Fitch; Emmanuelle Suard; Ana I. Becerro; Inorganic Chemistry 52 (2013) 13469–13479; doi:10.1021/ic401867c

data_4336824
_publ_section_title
;
 Crystal Structures and Photoluminescence across the La2Si2O7-Ho2Si2O7
 System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13469
_journal_page_last               13479
_journal_paper_doi               10.1021/ic401867c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ho La O7 Si2'
_chemical_formula_weight         472
_space_group_IT_number           14
_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                 112.1389
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3835
_cell_length_b                   8.6104
_cell_length_c                   13.9295
_cell_measurement_temperature    293
_cell_volume                     598.085
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.3542
_exptl_absorpt_coefficient_mu    3.224
_exptl_crystal_density_diffrn    5.2402
_exptl_crystal_F_000             120
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        35.000
_pd_meas_2theta_range_min        2.002
_pd_meas_number_of_points        16500
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        35
_pd_proc_2theta_range_min        2.002
_pd_proc_ls_background_function  '6 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0586
_pd_proc_ls_prof_wR_expected     0.0925
_pd_proc_ls_prof_wR_factor       0.0781
_refine_ls_goodness_of_fit_all   0.87
_refine_ls_number_constraints    0
_refine_ls_number_parameters     106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.0487
_refine_ls_shift/su_mean         0.0024
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0193
_refine_ls_wR_factor_gt          0.0193
_cod_data_source_file            ic401867c_si_001_1.cif
_cod_data_source_block           I
_cod_original_cell_volume        598.0874
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'Ho1 La1 O7 Si2'
_cod_database_code               4336824
_cod_database_fobs_code          4336824
Crystal Structures and Photoluminescence across the La2Si2O7-Ho2Si2O7 System
Alberto J. Fernández-Carrión; Mathieu Allix; Manuel Ocaña; Jorge García-Sevillano; Fernando Cusso; Andrew N. Fitch; Emmanuelle Suard; Ana I. Becerro; Inorganic Chemistry 52 (2013) 13469–13479; doi:10.1021/ic401867c

data_4336825
_publ_section_title
;
 Crystal Structures and Photoluminescence across the La2Si2O7-Ho2Si2O7
 System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13469
_journal_page_last               13479
_journal_paper_doi               10.1021/ic401867c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ho1.8 La0.2 O7 Si2'
_chemical_formula_weight         492.8
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7482(4)
_cell_length_b                   5.03162(15)
_cell_length_c                   8.2123(3)
_cell_measurement_temperature    293
_cell_volume                     568.09(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.594
_exptl_absorpt_coefficient_mu    0.074
_exptl_crystal_density_diffrn    5.7602
_exptl_crystal_F_000             120
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        159.950
_pd_meas_2theta_range_min        0.050
_pd_meas_number_of_points        3199
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        159.95
_pd_proc_2theta_range_min        3.05
_pd_proc_ls_background_function  '10 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0239
_pd_proc_ls_prof_wR_expected     0.0186
_pd_proc_ls_prof_wR_factor       0.0305
_refine_ls_goodness_of_fit_all   1.64
_refine_ls_number_constraints    0
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.0430
_refine_ls_shift/su_mean         0.0068
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0202
_refine_ls_wR_factor_gt          0.0202
_cod_data_source_file            ic401867c_si_001_2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_site_symmetry_mutiplicity' was replaced with
'_atom_site_site_symmetry_multiplicity' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_Hall     '-P -2xabc;-2yab;-2zc'
_cod_database_code               4336825
_cod_database_fobs_code          4336825
Structure and Magnetic Properties of the α-NaFeO2-Type Honeycomb Compound Na3Ni2BiO6
Elizabeth M. Seibel; J. H. Roudebush; Hui Wu; Qingzhen Huang; Mazhar N. Ali; Huiwen Ji; R. J. Cava; Inorganic Chemistry 52 (2013) 13605–13611; doi:10.1021/ic402131e

data_4336877
_publ_section_title
;
 Structure and Magnetic Properties of the \a-NaFeO2-Type Honeycomb
 Compound Na3Ni2BiO6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13605
_journal_page_last               13611
_journal_paper_doi               10.1021/ic402131e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Bi Na3 Ni2 O6'
_chemical_formula_weight         491.33
_space_group_IT_number           12
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.5623(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.39982(15)
_cell_length_b                   9.3518(3)
_cell_length_c                   5.67997(8)
_cell_measurement_temperature    298
_cell_volume                     271.906(12)
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_radiation_wavelength     1.5403
_pd_phase_name                   Na3Ni2BiO6
_cod_data_source_file            ic402131e_si_001.cif
_cod_data_source_block           VESTA_phase_1
_cod_original_cell_volume        271.906
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Bi1 Na3 Ni2 O6'
_cod_database_code               4336877
Ion-Exchange Synthesis, Crystal Structure, and Physical Properties of Hydrogen Titanium Oxide H2Ti3O7
Kunimitsu Kataoka; Norihito Kijima; Junji Akimoto; Inorganic Chemistry 52 (2013) 13861–13864; doi:10.1021/ic401144k

data_4336945
_publ_section_title
;
 Ion-Exchange Synthesis, Crystal Structure, and Physical Properties of
 Hydrogen Titanium Oxide H2Ti3O7
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13861
_journal_page_last               13864
_journal_paper_doi               10.1021/ic401144k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'H2 O7 Ti3'
_chemical_formula_weight         257.65
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.414(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0380(8)
_cell_length_b                   3.7533(1)
_cell_length_c                   9.1982(3)
_cell_measurement_temperature    300
_cell_volume                     542.74(4)
_computing_structure_refinement  Jana2006
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.8478
_exptl_crystal_density_diffrn    3.152
_exptl_crystal_F_000             496
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        156.950
_pd_meas_2theta_range_min        7.000
_pd_meas_number_of_points        3000
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        156.95
_pd_proc_2theta_range_min        7
_pd_proc_ls_background_function  '20 Legendre polynoms'
_pd_proc_ls_prof_R_factor        0.0197
_refine_ls_goodness_of_fit_all   1.9008
_refine_ls_number_constraints    9
_refine_ls_R_factor_all          0.0108
_refine_ls_R_factor_gt           0.0108
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0260
_refine_ls_wR_factor_gt          0.0260
_cod_data_source_file            ic401144k_si_001.cif
_cod_data_source_block           H2Ti3O7
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_site_symmetry_mutiplicity' was replaced with
'_atom_site_site_symmetry_multiplicity' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        542.736(39)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4336945
Synthesis of Monoclinic Potassium Niobate Nanowires That Are Stable at Room Temperature
Seungwook Kim; Ju-Hyuck Lee; Jaeyeon Lee; Sang-Woo Kim; Myung Hwa Kim; Sungnam Park; Haegeun Chung; Yong-Il Kim; Woong Kim; Journal of the American Chemical Society 135 (2013) 6–9; doi:10.1021/ja308209m

data_4119149
_publ_section_title
;
 Synthesis of Monoclinic Potassium Niobate Nanowires That Are Stable at
 Room Temperature
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6
_journal_page_last               9
_journal_paper_doi               10.1021/ja308209m
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'K Nb O3'
_chemical_formula_weight         180.00
_space_group_IT_number           6
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2y'
_symmetry_space_group_name_H-M   'P 1 m 1'
_audit_author_name               YIKIM
_audit_creation_date             2012-08-16T15:52
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-08-16T15:52  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.1012(27)
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   4.04976(6)
_cell_length_b                   3.99218(6)
_cell_length_c                   4.02076(7)
_cell_volume                     65.0050(18)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.569
_diffrn_radiation_probe          neutron,x-ray
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        159.95
_pd_meas_2theta_range_min        15.0
_pd_phase_name                   'KNBO3 80C'
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        159.6752
_pd_proc_2theta_range_min        14.7252
_pd_proc_info_datetime           2012-08-16T15:52:39
_pd_proc_ls_prof_R_factor        0.0392
_pd_proc_ls_prof_wR_factor       0.0560
_refine_ls_goodness_of_fit_all   1.23
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.942
_reflns_d_resolution_low         4.050
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              -4
_reflns_number_total             204
_cod_data_source_file            ja308209m_si_002.cif
_cod_data_source_block           COM-KNBO3-60F_phase_1
_cod_original_cell_volume        65.0050(20)
_cod_database_code               4119149
_cod_database_fobs_code          4119149
Preparation, Structure, and Electrochemistry of Layered Polyanionic Hydroxysulfates: LiMSO4OH (M = Fe, Co, Mn) Electrodes for Li-Ion Batteries
Chinmayee V. Subban; Mohamed Ati; Gwenaëlle Rousse; Artem M. Abakumov; Gustaaf Van Tendeloo; Raphaël Janot; Jean-Marie Tarascon; Journal of the American Chemical Society 135 (2013) 3653–3661; doi:10.1021/ja3125492

data_4119419
_publ_section_title
;
 Preparation, Structure, and Electrochemistry of Layered Polyanionic
 Hydroxysulfates: LiMSO4OH (M = Fe, Co, Mn) Electrodes for Li-Ion
 Batteries
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3653
_journal_page_last               3661
_journal_paper_doi               10.1021/ja3125492
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'Co3 H2 O10 S2'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   5.2969(2)
_cell_length_b                   5.2969(2)
_cell_length_c                   12.8390(8)
_cell_volume                     360.23(3)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           x-ray
_diffrn_source                   'Co x-ray tube'
_pd_meas_2theta_range_inc        0.029925
_pd_meas_2theta_range_max        100.07425
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        3011
_pd_proc_2theta_range_inc        0.029925
_pd_proc_2theta_range_max        100.0986
_pd_proc_2theta_range_min        10.0243
_pd_proc_ls_prof_R_factor        7.0900
_pd_proc_ls_prof_wR_expected     2.9755
_pd_proc_ls_prof_wR_factor       9.5753
_pd_proc_wavelength              1.788970
_refine_ls_number_parameters     33
_refine_ls_number_reflns         94
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            9.1957
_cod_data_source_file            ja3125492_si_001.cif
_cod_data_source_block           1_Co3(SO4)2(OH)2
_cod_depositor_comments
;

2017-09-03
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            4
_cod_original_cell_volume        360.22(3)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Co3 S2 O10 H2'
_cod_database_code               4119419
_pd_proc_ls_prof_cr_factor       18.3709
_pd_proc_ls_prof_cwr_factor      18.7414
_pd_proc_ls_prof_cwr_expected    5.8239
_pd_proc_ls_prof_chi2            10.3557
_pd_proc_ls_prof_echi2           10.3557
Preparation, Structure, and Electrochemistry of Layered Polyanionic Hydroxysulfates: LiMSO4OH (M = Fe, Co, Mn) Electrodes for Li-Ion Batteries
Chinmayee V. Subban; Mohamed Ati; Gwenaëlle Rousse; Artem M. Abakumov; Gustaaf Van Tendeloo; Raphaël Janot; Jean-Marie Tarascon; Journal of the American Chemical Society 135 (2013) 3653–3661; doi:10.1021/ja3125492

data_4119420
_publ_section_title
;
 Preparation, Structure, and Electrochemistry of Layered Polyanionic
 Hydroxysulfates: LiMSO4OH (M = Fe, Co, Mn) Electrodes for Li-Ion
 Batteries
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3653
_journal_page_last               3661
_journal_paper_doi               10.1021/ja3125492
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'Fe3 H2 O10 S2'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   5.2930(3)
_cell_length_b                   5.2930(3)
_cell_length_c                   13.0851(11)
_cell_volume                     366.59(4)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           x-ray
_diffrn_source                   'Co x-ray tube'
_pd_meas_2theta_range_inc        0.014963
_pd_meas_2theta_range_max        110.04262
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        6687
_pd_proc_2theta_range_inc        0.014963
_pd_proc_2theta_range_max        110.0711
_pd_proc_2theta_range_min        10.0285
_pd_proc_ls_prof_R_factor        10.0100
_pd_proc_ls_prof_wR_expected     2.9451
_pd_proc_ls_prof_wR_factor       15.0858
_pd_proc_wavelength              1.788920
_refine_ls_number_parameters     4
_refine_ls_number_reflns         102
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            74.9612
_cod_data_source_file            ja3125492_si_002.cif
_cod_data_source_block           Fe3(SO4)2(OH)2
_cod_depositor_comments
;

2017-09-03
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Fe3 S2 O10 H2'
_cod_database_code               4119420
_pd_proc_ls_prof_cr_factor       83.2089
_pd_proc_ls_prof_cwr_factor      75.8860
_pd_proc_ls_prof_cwr_expected    14.8149
_pd_proc_ls_prof_chi2            26.2377
_pd_proc_ls_prof_echi2           35.3459