LMucko/crystallography-open-database huggingface dataset:
Mixed Valence in YBaFe2O5
Patrick M. Woodward; Pavel Karen; Inorganic Chemistry 42 (2003) 1121–1129; doi:10.1021/ic026022z

data_4313204
_publ_section_title
;
 Mixed Valence in YBaFe2O5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1121
_journal_page_last               1129
_journal_paper_doi               10.1021/ic026022z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Ba Fe2 O5 Y'
_space_group_IT_number           51
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.01615(17)
_cell_length_b                   3.85239(8)
_cell_length_c                   7.55409(18)
_cell_volume                     233.280(9)
_computing_structure_refinement  GSAS
_pd_block_id                     |PHASE_1||
_pd_phase_name                   'YBaFe2O5 Charge Ordered Phase'
_refine_ls_goodness_of_fit_all   1.18
_refine_ls_number_parameters     46
_refine_ls_shift/esd_max         2.35
_refine_ls_shift/esd_mean        0.40
_cod_data_source_file            ic026022z_s1_05.cif
_cod_data_source_block           Y500_280_phase_1
_cod_original_formula_sum        'Y Ba Fe2 O5'
_cod_database_code               4313204
_cod_database_fobs_code          4313204
Mixed Valence in YBaFe2O5
Patrick M. Woodward; Pavel Karen; Inorganic Chemistry 42 (2003) 1121–1129; doi:10.1021/ic026022z

data_4313205
_publ_section_title
;
 Mixed Valence in YBaFe2O5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1121
_journal_page_last               1129
_journal_paper_doi               10.1021/ic026022z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            Fe
_space_group_IT_number           51
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.0179(7)
_cell_length_b                   7.6953(15)
_cell_length_c                   7.5547(7)
_cell_volume                     466.13(11)
_computing_structure_refinement  GSAS
_pd_block_id                     |PHASE_2||
_pd_phase_name                   'YBaFe2O5 G-Type Magnetic Structure'
_refine_ls_goodness_of_fit_all   1.18
_refine_ls_number_parameters     46
_refine_ls_shift/esd_max         2.35
_refine_ls_shift/esd_mean        0.40
_cod_data_source_file            ic026022z_s1_06.cif
_cod_data_source_block           Y500_280_phase_2
_cod_database_code               4313205
_cod_database_fobs_code          4313205
Mixed Valence in YBaFe2O5
Patrick M. Woodward; Pavel Karen; Inorganic Chemistry 42 (2003) 1121–1129; doi:10.1021/ic026022z

data_4313206
_publ_section_title
;
 Mixed Valence in YBaFe2O5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1121
_journal_page_last               1129
_journal_paper_doi               10.1021/ic026022z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            Al
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.04797(11)
_cell_length_b                   4.04797
_cell_length_c                   4.04797
_cell_volume                     66.3303(18)
_computing_structure_refinement  GSAS
_pd_block_id                     |PHASE_3||
_pd_phase_name                   Aluminum
_refine_ls_goodness_of_fit_all   1.18
_refine_ls_number_parameters     46
_refine_ls_shift/esd_max         2.35
_refine_ls_shift/esd_mean        0.40
_cod_data_source_file            ic026022z_s1_07.cif
_cod_data_source_block           Y500_280_phase_3
_cod_database_code               4313206
_cod_database_fobs_code          4313206
Mixed Valence in YBaFe2O5
Patrick M. Woodward; Pavel Karen; Inorganic Chemistry 42 (2003) 1121–1129; doi:10.1021/ic026022z

data_4313207
_publ_section_title
;
 Mixed Valence in YBaFe2O5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1121
_journal_page_last               1129
_journal_paper_doi               10.1021/ic026022z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            Cu
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.59127(25)
_cell_length_b                   3.59127
_cell_length_c                   3.59127
_cell_volume                     46.317(3)
_computing_structure_refinement  GSAS
_pd_block_id                     |PHASE_4||
_pd_phase_name                   Copper
_refine_ls_goodness_of_fit_all   1.18
_refine_ls_number_parameters     46
_refine_ls_shift/esd_max         2.35
_refine_ls_shift/esd_mean        0.40
_cod_data_source_file            ic026022z_s1_08.cif
_cod_data_source_block           Y500_280_phase_4
_cod_database_code               4313207
_cod_database_fobs_code          4313207
Mixed Valence in YBaFe2O5
Patrick M. Woodward; Pavel Karen; Inorganic Chemistry 42 (2003) 1121–1129; doi:10.1021/ic026022z

data_4313208
_publ_section_title
;
 Mixed Valence in YBaFe2O5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1121
_journal_page_last               1129
_journal_paper_doi               10.1021/ic026022z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Ba Fe2 O5 Y'
_space_group_IT_number           51
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.01407(20)
_cell_length_b                   3.85511(9)
_cell_length_c                   7.55766(22)
_cell_volume                     233.495(10)
_computing_structure_refinement  GSAS
_pd_block_id                     |PHASE_1||
_pd_phase_name                   'YBaFe2O5 Charge Ordered Phase'
_refine_ls_goodness_of_fit_all   1.38
_refine_ls_number_parameters     49
_refine_ls_shift/esd_max         2.28
_refine_ls_shift/esd_mean        0.06
_cod_data_source_file            ic026022z_s1_09.cif
_cod_data_source_block           Y500_300_phase_1
_cod_original_formula_sum        'Y Ba Fe2 O5'
_cod_database_code               4313208
_cod_database_fobs_code          4313208
Mixed Valence in YBaFe2O5
Patrick M. Woodward; Pavel Karen; Inorganic Chemistry 42 (2003) 1121–1129; doi:10.1021/ic026022z

data_4313209
_publ_section_title
;
 Mixed Valence in YBaFe2O5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1121
_journal_page_last               1129
_journal_paper_doi               10.1021/ic026022z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            Fe
_space_group_IT_number           51
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.0151(9)
_cell_length_b                   7.7042(19)
_cell_length_c                   7.5566(9)
_cell_volume                     466.62(14)
_computing_structure_refinement  GSAS
_pd_block_id                     |PHASE_2||
_pd_phase_name                   'YBaFe2O5 G-Type Magnetic Structure'
_refine_ls_goodness_of_fit_all   1.38
_refine_ls_number_parameters     49
_refine_ls_shift/esd_max         2.28
_refine_ls_shift/esd_mean        0.06
_cod_data_source_file            ic026022z_s1_10.cif
_cod_data_source_block           Y500_300_phase_2
_cod_database_code               4313209
_cod_database_fobs_code          4313209
Mixed Valence in YBaFe2O5
Patrick M. Woodward; Pavel Karen; Inorganic Chemistry 42 (2003) 1121–1129; doi:10.1021/ic026022z

data_4313210
_publ_section_title
;
 Mixed Valence in YBaFe2O5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1121
_journal_page_last               1129
_journal_paper_doi               10.1021/ic026022z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            Al
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.04985(14)
_cell_length_b                   4.04985
_cell_length_c                   4.04985
_cell_volume                     66.423(2)
_computing_structure_refinement  GSAS
_pd_block_id                     |PHASE_3||
_pd_phase_name                   Aluminum
_refine_ls_goodness_of_fit_all   1.38
_refine_ls_number_parameters     49
_refine_ls_shift/esd_max         2.28
_refine_ls_shift/esd_mean        0.06
_cod_data_source_file            ic026022z_s1_11.cif
_cod_data_source_block           Y500_300_phase_3
_cod_database_code               4313210
_cod_database_fobs_code          4313210
Mixed Valence in YBaFe2O5
Patrick M. Woodward; Pavel Karen; Inorganic Chemistry 42 (2003) 1121–1129; doi:10.1021/ic026022z

data_4313211
_publ_section_title
;
 Mixed Valence in YBaFe2O5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1121
_journal_page_last               1129
_journal_paper_doi               10.1021/ic026022z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            Cu
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.5933(4)
_cell_length_b                   3.5933
_cell_length_c                   3.5933
_cell_volume                     46.396(5)
_computing_structure_refinement  GSAS
_pd_block_id                     |PHASE_4||
_pd_phase_name                   Copper
_refine_ls_goodness_of_fit_all   1.38
_refine_ls_number_parameters     49
_refine_ls_shift/esd_max         2.28
_refine_ls_shift/esd_mean        0.06
_cod_data_source_file            ic026022z_s1_12.cif
_cod_data_source_block           Y500_300_phase_4
_cod_database_code               4313211
_cod_database_fobs_code          4313211
Mixed Valence in YBaFe2O5
Patrick M. Woodward; Pavel Karen; Inorganic Chemistry 42 (2003) 1121–1129; doi:10.1021/ic026022z

data_4313212
_publ_section_title
;
 Mixed Valence in YBaFe2O5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1121
_journal_page_last               1129
_journal_paper_doi               10.1021/ic026022z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Ba Fe2 O5 Y'
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   3.93328(7)
_cell_length_b                   3.91342(7)
_cell_length_c                   7.56516(14)
_cell_volume                     116.447(4)
_computing_structure_refinement  GSAS
_pd_block_id                     |PHASE_1||
_pd_phase_name                   'YBaFe2O5 Orthorhombic MV'
_refine_ls_goodness_of_fit_all   1.12
_refine_ls_number_parameters     40
_refine_ls_shift/esd_max         0.03
_refine_ls_shift/esd_mean        0.00
_cod_data_source_file            ic026022z_s1_13.cif
_cod_data_source_block           Y500_320_phase_1
_cod_original_formula_sum        'Y Ba Fe2 O5'
_cod_database_code               4313212
_cod_database_fobs_code          4313212
Mixed Valence in YBaFe2O5
Patrick M. Woodward; Pavel Karen; Inorganic Chemistry 42 (2003) 1121–1129; doi:10.1021/ic026022z

data_4313213
_publ_section_title
;
 Mixed Valence in YBaFe2O5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1121
_journal_page_last               1129
_journal_paper_doi               10.1021/ic026022z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            Fe
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   7.8684(8)
_cell_length_b                   7.8260(18)
_cell_length_c                   15.1284(14)
_cell_volume                     931.6(2)
_computing_structure_refinement  GSAS
_pd_block_id                     |PHASE_2||
_pd_phase_name                   'Magnetic Structure'
_refine_ls_goodness_of_fit_all   1.12
_refine_ls_number_parameters     40
_refine_ls_shift/esd_max         0.03
_refine_ls_shift/esd_mean        0.00
_cod_data_source_file            ic026022z_s1_14.cif
_cod_data_source_block           Y500_320_phase_2
_cod_database_code               4313213
_cod_database_fobs_code          4313213
Mixed Valence in YBaFe2O5
Patrick M. Woodward; Pavel Karen; Inorganic Chemistry 42 (2003) 1121–1129; doi:10.1021/ic026022z

data_4313214
_publ_section_title
;
 Mixed Valence in YBaFe2O5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1121
_journal_page_last               1129
_journal_paper_doi               10.1021/ic026022z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            Al
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.05044(10)
_cell_length_b                   4.05044
_cell_length_c                   4.05044
_cell_volume                     66.4518(16)
_computing_structure_refinement  GSAS
_pd_block_id                     |PHASE_3||
_pd_phase_name                   Aluminum
_refine_ls_goodness_of_fit_all   1.12
_refine_ls_number_parameters     40
_refine_ls_shift/esd_max         0.03
_refine_ls_shift/esd_mean        0.00
_cod_data_source_file            ic026022z_s1_15.cif
_cod_data_source_block           Y500_320_phase_3
_cod_database_code               4313214
_cod_database_fobs_code          4313214
Mixed Valence in YBaFe2O5
Patrick M. Woodward; Pavel Karen; Inorganic Chemistry 42 (2003) 1121–1129; doi:10.1021/ic026022z

data_4313215
_publ_section_title
;
 Mixed Valence in YBaFe2O5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1121
_journal_page_last               1129
_journal_paper_doi               10.1021/ic026022z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Ba Fe2 O5 Y'
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   3.93182(7)
_cell_length_b                   3.91718(7)
_cell_length_c                   7.56826(13)
_cell_volume                     116.564(4)
_computing_structure_refinement  GSAS
_pd_block_id                     |PHASE_1||
_pd_phase_name                   'YBaFe2O5 Orthorhombic MV'
_refine_ls_goodness_of_fit_all   1.08
_refine_ls_number_parameters     40
_refine_ls_shift/esd_max         0.02
_refine_ls_shift/esd_mean        0.00
_cod_data_source_file            ic026022z_s1_17.cif
_cod_data_source_block           Y500_340_phase_1
_cod_original_formula_sum        'Y Ba Fe2 O5'
_cod_database_code               4313215
_cod_database_fobs_code          4313215
Mixed Valence in YBaFe2O5
Patrick M. Woodward; Pavel Karen; Inorganic Chemistry 42 (2003) 1121–1129; doi:10.1021/ic026022z

data_4313216
_publ_section_title
;
 Mixed Valence in YBaFe2O5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1121
_journal_page_last               1129
_journal_paper_doi               10.1021/ic026022z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            Fe
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   7.8643(6)
_cell_length_b                   7.8344(7)
_cell_length_c                   15.1369(12)
_cell_volume                     932.62(13)
_computing_structure_refinement  GSAS
_pd_block_id                     |PHASE_2||
_pd_phase_name                   'Magnetic Structure'
_refine_ls_goodness_of_fit_all   1.08
_refine_ls_number_parameters     40
_refine_ls_shift/esd_max         0.02
_refine_ls_shift/esd_mean        0.00
_cod_data_source_file            ic026022z_s1_18.cif
_cod_data_source_block           Y500_340_phase_2
_cod_database_code               4313216
_cod_database_fobs_code          4313216
Mixed Valence in YBaFe2O5
Patrick M. Woodward; Pavel Karen; Inorganic Chemistry 42 (2003) 1121–1129; doi:10.1021/ic026022z

data_4313217
_publ_section_title
;
 Mixed Valence in YBaFe2O5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1121
_journal_page_last               1129
_journal_paper_doi               10.1021/ic026022z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            Al
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.05242(9)
_cell_length_b                   4.05242
_cell_length_c                   4.05242
_cell_volume                     66.5493(15)
_computing_structure_refinement  GSAS
_pd_block_id                     |PHASE_3||
_pd_phase_name                   Aluminum
_refine_ls_goodness_of_fit_all   1.08
_refine_ls_number_parameters     40
_refine_ls_shift/esd_max         0.02
_refine_ls_shift/esd_mean        0.00
_cod_data_source_file            ic026022z_s1_19.cif
_cod_data_source_block           Y500_340_phase_3
_cod_database_code               4313217
_cod_database_fobs_code          4313217
Crystal and Molecular Structures of Alkali Oxalates: First Proof of a Staggered Oxalate Anion in the Solid State
Robert E. Dinnebier; Sascha Vensky; Martin Panthöfer; Martin Jansen; Inorganic Chemistry 42 (2003) 1499–1507; doi:10.1021/ic0205536

data_4313231
_publ_contact_author
;
    Martin Jansen
    Max-Planck f\"ur Festk\"orperforschung
    Heisenbergstrasse 1
    70569 Stuttgart
    Deutschland
;
_publ_contact_author_email       m.jansen@fkf.mpg.de
_publ_contact_author_fax         '049 711 689-1502'
_publ_contact_author_phone       '049 711 689-1500'
_publ_section_title
;
 Crystal and Molecular Structures of Alkali Oxalates: First Proof of a
 Staggered Oxalate Anion in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1499
_journal_page_last               1507
_journal_paper_doi               10.1021/ic0205536
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C2 O4 Rb2'
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   11.28797(7)
_cell_length_b                   6.29475(4)
_cell_length_c                   3.622102(22)
_cell_volume                     257.368(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.97
_diffrn_radiation_wavelength     0.82978
_pd_block_id                     'Jul 29 14:54:01 |PHASE_1||'
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        58.995
_pd_meas_2theta_range_min        5.005
_pd_phase_name                   \b-Rb~2~C~2~O~4~
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        58.995
_pd_proc_2theta_range_min        5.005
_pd_proc_info_datetime           'Jul 29 14:54:01 2002'
_pd_proc_ls_prof_R_factor        0.0599
_pd_proc_ls_prof_wR_expected     0.0586
_pd_proc_ls_prof_wR_factor       0.0755
_refine_ls_goodness_of_fit_all   1.29
_refine_ls_number_parameters     13
_refine_ls_shift/esd_max         0.08
_refine_ls_shift/esd_mean        0.02
_cod_data_source_file            ic0205536_1.cif
_cod_data_source_block           \b-Rb~2~C~2~O~4~
_cod_original_formula_sum        'Rb2 C2 O4'
_cod_database_code               4313231
_cod_database_fobs_code          4313231
_pd_instr_radiation_probe        x-ray