LMucko/crystallography-open-database huggingface dataset:
A model for a solvent-free synthetic organic research laboratory: click-mechanosynthesis and structural characterization of thioureas without bulk solvents
Štrukil, Vjekoslav; Igrc, Marina D.; Fábián, László; Eckert-Maksić, Mirjana; Childs, Scott L.; Reid, David G.; Duer, Melinda J.; Halasz, Ivan; Mottillo, Cristina; Friščić, Tomislav; Green Chemistry 14 (2012) 2462–; doi:10.1039/c2gc35799b

data_7208605
_publ_section_title
;
 A model for a solvent-free synthetic organic research laboratory:
 click-mechanosynthesis and structural characterization of thioureas
 without bulk solvents
;
_journal_issue                   9
_journal_name_full               'Green Chemistry'
_journal_page_first              2462
_journal_paper_doi               10.1039/c2gc35799b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C14 H14 N2 O1 S1'
_chemical_formula_sum            'C14 H14 N2 O S'
_chemical_formula_weight         258.34
_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                 90.7479(43)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.4936(24)
_cell_length_b                   5.55569(33)
_cell_length_c                   8.14303(38)
_cell_measurement_temperature    293
_cell_volume                     1288.94(15)
_computing_cell_refinement       Topas
_computing_data_collection       PAnalytical
_computing_data_reduction        none
_computing_structure_refinement  Topas
_computing_structure_solution    'simulated annealing in DASH and Topas'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a_1'
_diffrn_radiation_wavelength     1.54059
_exptl_crystal_density_diffrn    1.331
_pd_proc_ls_prof_R_factor        0.0395
_pd_proc_ls_prof_wR_factor       0.0522
_refine_ls_goodness_of_fit_all   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     130
_refine_ls_R_Fsqd_factor         0.0202
_refine_ls_shift/su_max          <0.01
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            c2gc35799b.txt
_cod_data_source_block           1c
_cod_original_cell_volume        1288.95(14)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C14 H14 N2 O1 S1'
_cod_database_code               7208605
A model for a solvent-free synthetic organic research laboratory: click-mechanosynthesis and structural characterization of thioureas without bulk solvents
Štrukil, Vjekoslav; Igrc, Marina D.; Fábián, László; Eckert-Maksić, Mirjana; Childs, Scott L.; Reid, David G.; Duer, Melinda J.; Halasz, Ivan; Mottillo, Cristina; Friščić, Tomislav; Green Chemistry 14 (2012) 2462–; doi:10.1039/c2gc35799b

data_7208606
_publ_section_title
;
 A model for a solvent-free synthetic organic research laboratory:
 click-mechanosynthesis and structural characterization of thioureas
 without bulk solvents
;
_journal_issue                   9
_journal_name_full               'Green Chemistry'
_journal_page_first              2462
_journal_paper_doi               10.1039/c2gc35799b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C14 H13 N3 O2 S1'
_chemical_formula_sum            'C14 H13 N3 O2 S'
_chemical_formula_weight         287.34
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.50439(92)
_cell_length_b                   13.62318(93)
_cell_length_c                   7.14076(26)
_cell_measurement_temperature    293
_cell_volume                     1410.99(14)
_computing_cell_refinement       Topas
_computing_data_collection       PAnalytical
_computing_data_reduction        none
_computing_structure_refinement  Topas
_computing_structure_solution    'simulated annealing in DASH and Topas'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a_1'
_diffrn_radiation_wavelength     1.54059
_exptl_crystal_density_diffrn    1.353
_pd_proc_ls_prof_R_factor        0.0400
_pd_proc_ls_prof_wR_factor       0.0530
_refine_ls_goodness_of_fit_all   0.732
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     139
_refine_ls_R_Fsqd_factor         0.0174
_refine_ls_shift/su_max          <0.01
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            c2gc35799b.txt
_cod_data_source_block           4b
_cod_original_sg_symbol_H-M      Pna21
_cod_original_formula_sum        'C14 H13 N3 O2 S1'
_cod_database_code               7208606
Highly Stable Self-Assembly in Water: Ion Pair Driven Dimerization of a Guanidiniocarbonyl Pyrrole Carboxylate Zwitterion
Carsten Schmuck; Wolfgang Wienand; Journal of the American Chemical Society 125 (2003) 452–459; doi:10.1021/ja028485+

data_4113388
_publ_section_title
;
 Highly Stable Self-Assembly in Water: Ion Pair Driven Dimerization of a
 Guanidiniocarbonyl Pyrrole Carboxylate Zwitterion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              452
_journal_page_last               459
_journal_paper_doi               10.1021/ja028485+
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C19 H32 N7 O4 P'
_chemical_formula_weight         453.480
_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'
_audit_creation_date             02-09-09
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             02-09-09
_cell_angle_alpha                110.13(1)
_cell_angle_beta                 92.23(1)
_cell_angle_gamma                112.60(1)
_cell_formula_units_Z            2
_cell_length_a                   10.462(1)
_cell_length_b                   10.576(1)
_cell_length_c                   11.877(1)
_cell_volume                     1116.7(2)
_cod_data_source_file            ja0284852B-3_s3_1.cif
_cod_data_source_block           compound_2
_cod_original_cell_volume        1116.7(82)
_cod_original_sg_symbol_Hall     -P_1
_cod_original_formula_sum        'P N7 O4 C19 H32'
_cod_database_code               4113388
Highly Stable Self-Assembly in Water: Ion Pair Driven Dimerization of a Guanidiniocarbonyl Pyrrole Carboxylate Zwitterion
Carsten Schmuck; Wolfgang Wienand; Journal of the American Chemical Society 125 (2003) 452–459; doi:10.1021/ja028485+

data_4113389
_publ_section_title
;
 Highly Stable Self-Assembly in Water: Ion Pair Driven Dimerization of a
 Guanidiniocarbonyl Pyrrole Carboxylate Zwitterion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              452
_journal_page_last               459
_journal_paper_doi               10.1021/ja028485+
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C26 H39 N3 O5'
_chemical_formula_weight         473.611
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             02-09-09
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             02-09-09
_cell_angle_alpha                90.000
_cell_angle_beta                 97.83(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   37.752(1)
_cell_length_b                   4.815(1)
_cell_length_c                   28.406(1)
_cell_volume                     5115.4(11)
_cod_data_source_file            ja0284852B-3_s3_2.cif
_cod_data_source_block           compound_10
_cod_original_cell_volume        5115.4(71)
_cod_original_sg_symbol_Hall     -C_2yc
_cod_original_formula_sum        'O5 N3 C26 H39'
_cod_database_code               4113389
Synthesis of the P-Cluster Inorganic Core of Nitrogenases
Yasuhiro Ohki; Yusuke Sunada; Masaru Honda; Motomi Katada; Kazuyuki Tatsumi; Journal of the American Chemical Society 125 (2003) 4052–4053; doi:10.1021/ja029383m

data_4113642
_publ_section_title
;
 Synthesis of the P-Cluster Inorganic Core of Nitrogenases
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4052
_journal_page_last               4053
_journal_paper_doi               10.1021/ja029383m
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C41 H104 Fe8 N8 S9 Si8'
_chemical_formula_weight         1669.33
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.6241(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.825(2)
_cell_length_b                   10.574(1)
_cell_length_c                   24.9363(6)
_cell_measurement_temperature    193.2
_cell_volume                     3842.0(6)
_computing_cell_refinement       D*TREK
_computing_data_collection       D*TREK
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measurement_device_type  'Quantum CCD/Rigaku AFC7'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9324
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blackj
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.823
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6802
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.0016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                6802
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja029383msi20030205_052413.cif
_cod_data_source_block           Fe8S7(NTMS2)4(SCN2Me4)2_C6
_cod_original_cell_volume        3842.2(6)
_cod_original_formula_sum        'C41 H104 Fe8 N8 S9 Si8 '
_cod_database_code               4113642
Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5
Patrick M. Woodward; Emmanuelle Suard; Pavel Karen; Journal of the American Chemical Society 125 (2003) 8889–8899; doi:10.1021/ja034813+

data_4113918
_publ_section_title
;
 Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell
 Perovskite Series between NdBaFe2O5 and HoBaFe2O5
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8889
_journal_page_last               8899
_journal_paper_doi               10.1021/ja034813+
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'Ba Fe2 Ho O5'
_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                   8.03183(8)
_cell_length_b                   3.835890(33)
_cell_length_c                   7.52198(9)
_cell_volume                     231.746(4)
_pd_block_id                     |PHASE_1||
_pd_phase_name                   'HoBaFe2O5 Nuclear Structure'
_cod_data_source_file            ja0348132Bsi20030304_041321_01.cif
_cod_data_source_block           HO_2K_phase_1
_cod_original_formula_sum        'Ho Ba Fe2 O5'
_cod_database_code               4113918
Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5
Patrick M. Woodward; Emmanuelle Suard; Pavel Karen; Journal of the American Chemical Society 125 (2003) 8889–8899; doi:10.1021/ja034813+

data_4113919
_publ_section_title
;
 Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell
 Perovskite Series between NdBaFe2O5 and HoBaFe2O5
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8889
_journal_page_last               8899
_journal_paper_doi               10.1021/ja034813+
_journal_volume                  125
_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                   8.0314(19)
_cell_length_b                   7.672(4)
_cell_length_c                   7.5218(17)
_cell_volume                     463.5(3)
_pd_block_id                     |PHASE_2||
_pd_phase_name                   'HoBaFe2O5 Magnetic Structure (G-type)'
_cod_data_source_file            ja0348132Bsi20030304_041321_02.cif
_cod_data_source_block           HO_2K_phase_2
_cod_depositor_comments
;

2024-06-04
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            4
_cod_database_code               4113919
Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5
Patrick M. Woodward; Emmanuelle Suard; Pavel Karen; Journal of the American Chemical Society 125 (2003) 8889–8899; doi:10.1021/ja034813+

data_4113920
_publ_section_title
;
 Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell
 Perovskite Series between NdBaFe2O5 and HoBaFe2O5
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8889
_journal_page_last               8899
_journal_paper_doi               10.1021/ja034813+
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'Ba Fe2 Ho O5'
_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                   8.02258(8)
_cell_length_b                   3.84893(4)
_cell_length_c                   7.54252(8)
_cell_volume                     232.901(4)
_pd_block_id                     |PHASE_1||
_pd_phase_name                   'HoBaFe2O5 Nuclear Structure'
_cod_data_source_file            ja0348132Bsi20030304_041321_03.cif
_cod_data_source_block           HO_250K_phase_1
_cod_original_formula_sum        'Ho Ba Fe2 O5'
_cod_database_code               4113920
Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5
Patrick M. Woodward; Emmanuelle Suard; Pavel Karen; Journal of the American Chemical Society 125 (2003) 8889–8899; doi:10.1021/ja034813+

data_4113921
_publ_section_title
;
 Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell
 Perovskite Series between NdBaFe2O5 and HoBaFe2O5
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8889
_journal_page_last               8899
_journal_paper_doi               10.1021/ja034813+
_journal_volume                  125
_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                   8.0228(19)
_cell_length_b                   7.696(4)
_cell_length_c                   7.5424(17)
_cell_volume                     465.7(3)
_pd_block_id                     |PHASE_2||
_pd_phase_name                   'HoBaFe2O5 Magnetic Structure (G-type)'
_cod_data_source_file            ja0348132Bsi20030304_041321_04.cif
_cod_data_source_block           HO_250K_phase_2
_cod_depositor_comments
;

2024-06-04
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            4
_cod_database_code               4113921
Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5
Patrick M. Woodward; Emmanuelle Suard; Pavel Karen; Journal of the American Chemical Society 125 (2003) 8889–8899; doi:10.1021/ja034813+

data_4113922
_publ_section_title
;
 Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell
 Perovskite Series between NdBaFe2O5 and HoBaFe2O5
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8889
_journal_page_last               8899
_journal_paper_doi               10.1021/ja034813+
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'Ba Fe2 Ho O5'
_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                   3.932787(32)
_cell_length_b                   3.918529(32)
_cell_length_c                   7.56186(6)
_cell_volume                     116.5339(16)
_pd_block_id                     |PHASE_1||
_pd_phase_name                   NdBaFe2O5
_cod_data_source_file            ja0348132Bsi20030304_041321_05.cif
_cod_data_source_block           HO_340K_phase_1
_cod_original_formula_sum        'Ho Ba Fe2 O5'
_cod_database_code               4113922
Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5
Patrick M. Woodward; Emmanuelle Suard; Pavel Karen; Journal of the American Chemical Society 125 (2003) 8889–8899; doi:10.1021/ja034813+

data_4113923
_publ_section_title
;
 Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell
 Perovskite Series between NdBaFe2O5 and HoBaFe2O5
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8889
_journal_page_last               8899
_journal_paper_doi               10.1021/ja034813+
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            Fe
_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2a 2a'
_symmetry_space_group_name_H-M   'P 21 m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   7.8660(20)
_cell_length_b                   7.816(4)
_cell_length_c                   15.1230(27)
_cell_volume                     929.8(6)
_pd_block_id                     |PHASE_2||
_pd_phase_name                   'YBaFeCuO5 Type Magnetic Structure'
_cod_data_source_file            ja0348132Bsi20030304_041321_06.cif
_cod_data_source_block           HO_340K_phase_2
_cod_depositor_comments
;

2024-06-04
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            8
_cod_database_code               4113923
Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5
Patrick M. Woodward; Emmanuelle Suard; Pavel Karen; Journal of the American Chemical Society 125 (2003) 8889–8899; doi:10.1021/ja034813+

data_4113924
_publ_section_title
;
 Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell
 Perovskite Series between NdBaFe2O5 and HoBaFe2O5
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8889
_journal_page_last               8899
_journal_paper_doi               10.1021/ja034813+
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'Ba Fe2 Ho O5'
_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                   3.93355(7)
_cell_length_b                   3.92896(7)
_cell_length_c                   7.57777(6)
_cell_volume                     117.113(3)
_pd_block_id                     |PHASE_1||
_pd_phase_name                   NdBaFe2O5
_cod_data_source_file            ja0348132Bsi20030304_041321_07.cif
_cod_data_source_block           HO_450K_phase_1
_cod_original_formula_sum        'Ho Ba Fe2 O5'
_cod_database_code               4113924
Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5
Patrick M. Woodward; Emmanuelle Suard; Pavel Karen; Journal of the American Chemical Society 125 (2003) 8889–8899; doi:10.1021/ja034813+

data_4113925
_publ_section_title
;
 Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell
 Perovskite Series between NdBaFe2O5 and HoBaFe2O5
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8889
_journal_page_last               8899
_journal_paper_doi               10.1021/ja034813+
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            Fe
_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2a 2a'
_symmetry_space_group_name_H-M   'P 21 m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   7.8680(20)
_cell_length_b                   7.857(4)
_cell_length_c                   15.1540(27)
_cell_volume                     936.8(6)
_pd_block_id                     |PHASE_2||
_pd_phase_name                   'YBaFeCuO5 Type Magnetic Structure'
_cod_data_source_file            ja0348132Bsi20030304_041321_08.cif
_cod_data_source_block           HO_450K_phase_2
_cod_depositor_comments
;

2024-06-04
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            8
_cod_database_code               4113925