LMucko/crystallography-open-database huggingface dataset:
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_4119421
_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            'Co H Li O5 S'
_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                90.00000
_cell_angle_beta                 109.7000(6)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.58423(8)
_cell_length_b                   5.42606(4)
_cell_length_c                   7.32399(6)
_cell_volume                     358.588(5)
_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        110.04026
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        7021
_pd_proc_2theta_range_inc        0.014963
_pd_proc_2theta_range_max        109.9926
_pd_proc_2theta_range_min        4.9523
_pd_proc_ls_prof_R_factor        6.6274
_pd_proc_ls_prof_wR_expected     4.6035
_pd_proc_ls_prof_wR_factor       9.0517
_pd_proc_wavelength              1.788970
_refine_ls_number_parameters     63
_refine_ls_number_reflns         590
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.5304
_cod_data_source_file            ja3125492_si_003.cif
_cod_data_source_block           LiCoSO4OH
_cod_original_cell_volume        358.589(5)
_cod_original_formula_sum        'Li Co S O5 H'
_cod_database_code               4119421
_pd_proc_ls_prof_cr_factor       11.6148
_pd_proc_ls_prof_cwr_factor      13.7125
_pd_proc_ls_prof_cwr_expected    6.9738
_pd_proc_ls_prof_chi2            3.8663
_pd_proc_ls_prof_echi2           4.0322
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_4119422
_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            'Fe H Li O5 S'
_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                90.00000
_cell_angle_beta                 109.1088(6)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.51472(8)
_cell_length_b                   5.50870(4)
_cell_length_c                   7.37548(6)
_cell_volume                     365.276(5)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.59422
_diffrn_source                   'nuclear reactor'
_pd_meas_2theta_range_inc        0.050018
_pd_meas_2theta_range_max        159.80000
_pd_meas_2theta_range_min        0.10000
_pd_meas_number_of_points        3195
_pd_proc_2theta_range_inc        0.050018
_pd_proc_2theta_range_max        159.8960
_pd_proc_2theta_range_min        0.1960
_pd_proc_ls_prof_R_factor        0.9085
_pd_proc_ls_prof_wR_expected     0.7336
_pd_proc_ls_prof_wR_factor       1.1590
_pd_proc_wavelength              1.594216
_refine_ls_number_parameters     77
_refine_ls_number_reflns         735
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            1.2778
_cod_data_source_file            ja3125492_si_004.cif
_cod_data_source_block           LiFeSO4OH-B
_cod_original_formula_sum        'Li Fe S O5 H'
_cod_database_code               4119422
_pd_proc_ls_prof_cr_factor       5.2644
_pd_proc_ls_prof_cwr_factor      5.4400
_pd_proc_ls_prof_cwr_expected    3.4430
_pd_proc_ls_prof_chi2            2.4964
_pd_proc_ls_prof_echi2           2.4964
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_4119423
_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            'H Li Mn O5 S'
_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                90.00000
_cell_angle_beta                 109.5046(11)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.61558(14)
_cell_length_b                   5.55861(8)
_cell_length_c                   7.54648(10)
_cell_volume                     380.207(10)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.59422
_diffrn_source                   'nuclear reactor'
_pd_meas_2theta_range_inc        0.050018
_pd_meas_2theta_range_max        159.75000
_pd_meas_2theta_range_min        0.10000
_pd_meas_number_of_points        3194
_pd_proc_2theta_range_inc        0.050018
_pd_proc_2theta_range_max        159.8504
_pd_proc_2theta_range_min        0.2004
_pd_proc_ls_prof_R_factor        1.1422
_pd_proc_ls_prof_wR_expected     0.4938
_pd_proc_ls_prof_wR_factor       1.4389
_pd_proc_wavelength              1.594216
_refine_ls_number_parameters     66
_refine_ls_number_reflns         766
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.1509
_cod_data_source_file            ja3125492_si_005.cif
_cod_data_source_block           LiMnSO4OH-B
_cod_original_cell_volume        380.207(9)
_cod_original_formula_sum        'Li Mn S O5 H'
_cod_database_code               4119423
_pd_proc_ls_prof_cr_factor       10.0098
_pd_proc_ls_prof_cwr_factor      8.9237
_pd_proc_ls_prof_cwr_expected    3.0622
_pd_proc_ls_prof_chi2            8.4922
_pd_proc_ls_prof_echi2           8.4922
Stacking Variants and Superconductivity in the Bi-O-S System
W. Adam Phelan; David C. Wallace; Kathryn E. Arpino; James R. Neilson; Kenneth J. Livi; Che R. Seabourne; Andrew J. Scott; Tyrel M. McQueen; Journal of the American Chemical Society 135 (2013) 5372–5374; doi:10.1021/ja4011767

data_4119563
_publ_section_title
;
 Stacking Variants and Superconductivity in the Bi-O-S System
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5372
_journal_page_last               5374
_journal_paper_doi               10.1021/ja4011767
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'Bi3 O2 S3'
_space_group_IT_number           139
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.967213(22)
_cell_length_b                   3.967213(22)
_cell_length_c                   41.2847(4)
_cell_volume                     649.771(8)
_cod_data_source_file            ja4011767_si_002.cif
_cod_data_source_block           VESTA_phase_1
_cod_database_code               4119563
Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice Expansion in the Nonporous Molecular Framework Zn(CN)2
Saul H. Lapidus; Gregory J. Halder; Peter J. Chupas; Karena W. Chapman; Journal of the American Chemical Society 135 (2013) 7621–7628; doi:10.1021/ja4012707

data_4119770
_publ_contact_author_address
; 
X-ray Sciences Division
Argonne National Laboratory
Lemont, IL
USA
;
_publ_contact_author_name        'Karena Chapman'
_publ_section_title
;
 Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice
 Expansion in the Nonporous Molecular Framework Zn(CN)2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7621
_journal_page_last               7628
_journal_paper_doi               10.1021/ja4012707
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C2 N2 Zn'
_space_group_IT_number           224
_symmetry_space_group_name_Hall  '-P 4bc 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.89986(21)
_cell_length_b                   5.899858
_cell_length_c                   5.899858
_cell_volume                     205.364(7)
_computing_cell_refinement       TOPAS
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS
_computing_structure_refinement  TOPAS
_computing_structure_solution    TOPAS
_diffrn_ambient_temperature      295
_diffrn_detector                 'MAR345 imaging plate detector'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.618323
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       I_0GPa
_pd_instr_location
;
1-BM, Advanced Photon Source, Argonne National Laboratory
;
_pd_meas_2theta_range_inc        0.007
_pd_meas_2theta_range_max        23.097
_pd_meas_2theta_range_min        2.006
_pd_meas_number_of_points        3014
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.007
_pd_proc_2theta_range_max        23.097
_pd_proc_2theta_range_min        2.006
_pd_proc_ls_background_function
;
1 Pearson-Voight peaks and Chebyshev polynomial with 11 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
?
;
_pd_proc_ls_prof_R_factor        0.01657
_pd_proc_ls_prof_wR_expected     0.03611
_pd_proc_ls_prof_wR_factor       0.03347
_pd_proc_wavelength              0.618323
_pd_spec_mounting
;
diamond anvil cell
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   0.927
_refine_ls_number_parameters     35
_refine_ls_weighting_details     calc
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja4012707_si_001_1.cif
_cod_data_source_block           I_0GPa
_cod_original_cell_volume        205.364(22)
_cod_original_sg_symbol_H-M      'P n -3 m : 2'
_cod_database_code               4119770
Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice Expansion in the Nonporous Molecular Framework Zn(CN)2
Saul H. Lapidus; Gregory J. Halder; Peter J. Chupas; Karena W. Chapman; Journal of the American Chemical Society 135 (2013) 7621–7628; doi:10.1021/ja4012707

data_4119771
_publ_contact_author_address
; 
X-ray Sciences Division
Argonne National Laboratory
Lemont, IL
USA
;
_publ_contact_author_name        'Karena Chapman'
_publ_section_title
;
 Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice
 Expansion in the Nonporous Molecular Framework Zn(CN)2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7621
_journal_page_last               7628
_journal_paper_doi               10.1021/ja4012707
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C2 N2 Zn'
_space_group_IT_number           224
_symmetry_space_group_name_Hall  '-P 4bc 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.7707(21)
_cell_length_b                   5.7707
_cell_length_c                   5.7707
_cell_measurement_temperature    295
_cell_volume                     192.17(7)
_computing_cell_refinement       TOPAS
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS
_computing_structure_refinement  TOPAS
_computing_structure_solution    TOPAS
_diffrn_ambient_temperature      295
_diffrn_detector                 'MAR345 imaging plate detector'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.618323
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       I_1.46GPa
_pd_instr_location
;
1-BM, Advanced Photon Source, Argonne National Laboratory
;
_pd_meas_2theta_range_inc        0.007
_pd_meas_2theta_range_max        23.097
_pd_meas_2theta_range_min        2.006
_pd_meas_number_of_points        3014
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.007
_pd_proc_2theta_range_max        21.998
_pd_proc_2theta_range_min        4.001
_pd_proc_ls_background_function
;
1 Pearson-Voight peaks and Chebyshev polynomial with 11 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
?
;
_pd_proc_ls_prof_R_factor        0.00827
_pd_proc_ls_prof_wR_expected     0.03405
_pd_proc_ls_prof_wR_factor       0.01414
_pd_proc_wavelength              0.618323
_pd_spec_mounting
;
diamond anvil cell
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   0.415
_refine_ls_number_parameters     35
_refine_ls_weighting_details     calc
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja4012707_si_001_2.cif
_cod_data_source_block           I_1.49GPa
_cod_original_cell_volume        192.17
_cod_original_sg_symbol_H-M      'P n -3 m : 2'
_cod_database_code               4119771
Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice Expansion in the Nonporous Molecular Framework Zn(CN)2
Saul H. Lapidus; Gregory J. Halder; Peter J. Chupas; Karena W. Chapman; Journal of the American Chemical Society 135 (2013) 7621–7628; doi:10.1021/ja4012707

data_4119772
_publ_contact_author_address
; 
X-ray Sciences Division
Argonne National Laboratory
Lemont, IL
USA
;
_publ_contact_author_name        'Karena Chapman'
_publ_section_title
;
 Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice
 Expansion in the Nonporous Molecular Framework Zn(CN)2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7621
_journal_page_last               7628
_journal_paper_doi               10.1021/ja4012707
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C2 N2 Zn'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.2842(16)
_cell_length_b                   7.6537(10)
_cell_length_c                   7.5151(10)
_cell_measurement_temperature    295
_cell_volume                     706.57(16)
_computing_cell_refinement       TOPAS
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS
_computing_structure_refinement  TOPAS
_computing_structure_solution    TOPAS
_diffrn_ambient_temperature      295
_diffrn_detector                 'MAR345 imaging plate detector'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.618484
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       II_1.74GPa
_pd_instr_location
;
1-BM, Advanced Photon Source, Argonne National Laboratory
;
_pd_meas_2theta_range_inc        0.0067
_pd_meas_2theta_range_max        22.997
_pd_meas_2theta_range_min        4.997
_pd_meas_number_of_points        2701
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.00666666666667
_pd_proc_2theta_range_max        22.997
_pd_proc_2theta_range_min        4.997
_pd_proc_ls_background_function
;
1 Pearson-Voight peaks and Chebyshev polynomial with 11 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_prof_R_factor        0.0211
_pd_proc_ls_prof_wR_expected     0.04283
_pd_proc_ls_prof_wR_factor       0.02899
_pd_proc_wavelength              0.618484
_pd_spec_mounting
;
diamond anvil cell
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   0.677
_refine_ls_number_parameters     39
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja4012707_si_002_1.cif
_cod_data_source_block           II_1.74GPa
_cod_original_cell_volume        706.57(12)
_cod_database_code               4119772
Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice Expansion in the Nonporous Molecular Framework Zn(CN)2
Saul H. Lapidus; Gregory J. Halder; Peter J. Chupas; Karena W. Chapman; Journal of the American Chemical Society 135 (2013) 7621–7628; doi:10.1021/ja4012707

data_4119773
_publ_contact_author_address
; 
X-ray Sciences Division
Argonne National Laboratory
Lemont, IL
USA
;
_publ_contact_author_name        'Karena Chapman'
_publ_section_title
;
 Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice
 Expansion in the Nonporous Molecular Framework Zn(CN)2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7621
_journal_page_last               7628
_journal_paper_doi               10.1021/ja4012707
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C2 N2 Zn'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.67156(63)
_cell_length_b                   6.99321(60)
_cell_length_c                   6.77444(45)
_cell_measurement_temperature    295
_cell_volume                     600.32(7)
_computing_cell_refinement       TOPAS
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS
_computing_structure_refinement  TOPAS
_computing_structure_solution    TOPAS
_diffrn_ambient_temperature      295
_diffrn_detector                 'MAR345 imaging plate detector'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.618484
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       II_4.04GPa
_pd_instr_location
;
1-BM, Advanced Photon Source, Argonne National Laboratory
;
_pd_meas_2theta_range_inc        0.0067
_pd_meas_2theta_range_max        22.997
_pd_meas_2theta_range_min        4.997
_pd_meas_number_of_points        2701
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.00666666666667
_pd_proc_2theta_range_max        22.997
_pd_proc_2theta_range_min        4.997
_pd_proc_ls_background_function
;
1 Pearson-Voight peaks and Chebyshev polynomial with 11 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
?
;
_pd_proc_ls_prof_R_factor        0.0152
_pd_proc_ls_prof_wR_expected     0.0413
_pd_proc_ls_prof_wR_factor       0.01966
_pd_proc_wavelength              0.618484
_pd_spec_mounting
;
diamond anvil cell
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   0.476
_refine_ls_number_parameters     39
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja4012707_si_002_2.cif
_cod_data_source_block           II_4.04GPa
_cod_original_cell_volume        600.316(87)
_cod_database_code               4119773