LMucko/crystallography-open-database huggingface dataset:
A solid-state trimerisation of a diene diacid affords a bicyclobutyl: reactant structure from X-ray powder data and product separation and structure determination via co-crystallisation
Manza Atkinson; Ivan Halasz; Dejan-Kresimir Bucar; Robert Dinnebier; Santhana Mariappan; Anatoliy Sokolov; Leonard MacGillivray; Chem.Commun. 47 (2011) 236–; doi:10.1039/c0cc02204g

data_7105780
_publ_section_title
;
 A solid-state trimerisation of a diene diacid affords a bicyclobutyl:
 reactant structure from X-ray powder data and product separation and
 structure determination via co-crystallisation
;
_journal_name_full               Chem.Commun.
_journal_page_first              236
_journal_paper_doi               10.1039/c0cc02204g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C8 H10 O4'
_chemical_formula_sum            'C8 H10 O4'
_chemical_formula_weight         170.166
_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                 95.9652(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.898360(63)
_cell_length_b                   7.87939(11)
_cell_length_c                   13.51483(35)
_cell_measurement_temperature    293
_cell_volume                     412.883(14)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
Bruker D8 Advance in Debye-Scherrer geometry
;
_diffrn_radiation_type           'Cu K\a_1'
_diffrn_radiation_wavelength     1.54059
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       'microcrystaline flake-like powder'
_pd_proc_ls_profile_function
;
Calculated from fundamental parameters
;
_pd_proc_ls_prof_R_factor        0.0282
_pd_proc_ls_prof_wR_factor       0.0376
_refine_ls_goodness_of_fit_all   1.72
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     74
_refine_ls_R_Fsqd_factor         0.0140
_refine_ls_shift/su_max          <0.01
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            C0CC02204G.TXT
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7105780
Structural and Magnetic Properties of Carboxylato-Bridged Manganese(II) Complexes Involving Tetradentate Ligands: Discrete Complex and 1D Polymers. Dependence of J on the Nature of the Carboxylato Bridge
Stéphanie Durot; Clotilde Policar; Giorgio Pelosi; Franco Bisceglie; Talal Mallah; Jean-Pierre Mahy; Inorganic Chemistry 42 (2003) 8072–8080; doi:10.1021/ic026130l

data_4312548
_publ_contact_author             'Clotilde Policar'
_publ_contact_author_email       cpolicar@icmo.u-psud.fr
_publ_section_title
;
 Structural and Magnetic Properties of Carboxylato-Bridged Manganese(II)
 Complexes Involving Tetradentate Ligands: Discrete Complex and 1D
 Polymers. Dependence of J on the Nature of the Carboxylato Bridge
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8072
_journal_page_last               8080
_journal_paper_doi               10.1021/ic026130l
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C16 H20 F6 Mn N3 O3 P'
_chemical_formula_weight         502.254
_chemical_name_systematic
' aqua[N,N-bis-(2-(6-methyl)pyridylmethyl)glicinate]manganese(II)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 90.00(0)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4
_cell_length_a                   9.993(2)
_cell_length_b                   13.285(3)
_cell_length_c                   16.040(3)
_cell_volume                     2129.4(8)
_exptl_crystal_colour            amber
_exptl_crystal_description       prism
_refine_ls_number_reflns         945
_refine_ls_R_factor_obs          .0647
_refine_ls_wR_factor_all         .1797
_cod_data_source_file            ic026130lsi20031002_030352.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-19

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-02-15
;
_cod_original_formula_units_Z            4.00
_cod_original_formula_sum        'C16 H20 N3 O3 F6 P1 Mn1 '
_cod_database_code               4312548
<i>N</i>-{<i>N</i>-[2-(3,5-Difluorophenyl)acetyl]-(<i>S</i>)-alanyl}-(<i>S</i>)-phenylglycine <i>tert</i>-butyl ester (DAPT): an inhibitor of γ-secretase, revealing fine electronic and hydrogen-bonding features
Czerwinski, Andrzej; Valenzuela, Francisco; Afonine, Pavel; Dauter, Miroslawa; Dauter, Zbigniew; Acta Crystallographica Section C 66 (2010) o585–o588; doi:10.1107/S0108270110044136

data_2017919
_publ_section_title
;
 <i>N</i>-{<i>N</i>-[2-(3,5-Difluorophenyl)acetyl]-(<i>S</i>)-alanyl}-(<i>S</i>)-phenylglycine
 <i>tert</i>-butyl ester (DAPT): an inhibitor of \g-secretase,
 revealing fine electronic and hydrogen-bonding features
;
_journal_coeditor_code           MX3037
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o585
_journal_page_last               o588
_journal_paper_doi               10.1107/S0108270110044136
_journal_volume                  66
_journal_year                    2010
_chemical_formula_sum            'C23 H26 F2 N2 O4'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.49
_cell_length_b                   15.72
_cell_length_c                   24.82
_cell_volume                     2142.035
_cod_data_source_file            mx3037.cif
_cod_data_source_block           phenix
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-31

Adding _chemical_formula_sum value from the original paper to the second 
coordinate datablock of the mx3037.cif file (data_phenix).

Copying Z value 4 from data_I to data_phenix in mx3037.cif, based on the 
discussion in the original paper.

Saulius Gra\<zulis
2011-01-06

The following automatic conversions were performed:
'_space_group_crystal_system' value 'Orthorhombic' changed to
'orthorhombic' according to '../cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1534 2011-01-05 14:08:14Z adriana 
;
_cod_database_code               2017919
Determination of the crystal structure of magnesium perchlorate hydrates by X-ray powder diffraction and the charge-flipping method
Robertson, Kevin; Bish, David; Acta Crystallographica Section B 66 (2010) 579–584; doi:10.1107/S0108768110039686

data_2104832
_publ_section_title
;
 Determination of the crystal structure of magnesium perchlorate
 hydrates by X-ray powder diffraction and the charge-flipping method
;
_journal_coeditor_code           KD5043
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              579
_journal_page_last               584
_journal_paper_doi               10.1107/S0108768110039686
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     Mg(ClO4)2*4H2O
_chemical_formula_sum            'Cl2 H8 Mg O12'
_chemical_formula_weight         295.27
_chemical_name_common            'Magnesium perchlorate dihydrate'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.3280(25)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.48059(43)
_cell_length_b                   8.00253(30)
_cell_length_c                   5.93697(26)
_cell_measurement_temperature    348
_cell_measurement_theta_max      110
_cell_measurement_theta_min      10
_cell_volume                     504.56(4)
_diffrn_ambient_temperature      348
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.0167
_pd_meas_2theta_range_max        110
_pd_meas_2theta_range_min        10
_pd_meas_number_of_points        8383
_pd_meas_scan_method             step
_pd_proc_info_excluded_regions   '89.5 to 90.5 2\q'
_pd_proc_ls_background_function  'third-order Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr     ' sixth-order spherical harmonics'
_pd_proc_ls_profile_function     PVII
_pd_proc_ls_prof_R_factor        0.074
_pd_proc_ls_prof_wR_expected     0.006
_pd_proc_ls_prof_wR_factor       0.104
_pd_spec_mounting
'Ni-Cr plated copper front loaded sample mount'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   'flat sheet'
_pd_spec_size_axial              10
_pd_spec_size_equat              14
_pd_spec_size_thick              1
_refine_ls_goodness_of_fit_all   15.05
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     52
_refine_ls_R_I_factor            0.058
_cod_data_source_file            kd5043.cif
_cod_data_source_block           profile1
_cod_original_cell_volume        504.556(36)
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'Cl2 H8 Mg O12 '
_cod_database_code               2104832
Determination of the crystal structure of magnesium perchlorate hydrates by X-ray powder diffraction and the charge-flipping method
Robertson, Kevin; Bish, David; Acta Crystallographica Section B 66 (2010) 579–584; doi:10.1107/S0108768110039686

data_2104833
_publ_section_title
;
 Determination of the crystal structure of magnesium perchlorate
 hydrates by X-ray powder diffraction and the charge-flipping method
;
_journal_coeditor_code           KD5043
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              579
_journal_page_last               584
_journal_paper_doi               10.1107/S0108768110039686
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     Mg(ClO4)2*4H2O
_chemical_formula_sum            'Cl2 H4 Mg O10'
_chemical_formula_weight         259.24
_chemical_name_common            'Magnesium perchlorate dihydrate'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_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                 108.1987(21)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.38776(64)
_cell_length_b                   5.21861(19)
_cell_length_c                   5.43805(25)
_cell_measurement_temperature    423
_cell_measurement_theta_max      110
_cell_measurement_theta_min      10
_cell_volume                     387.89(3)
_diffrn_ambient_temperature      423
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.0167
_pd_meas_2theta_range_max        110
_pd_meas_2theta_range_min        10
_pd_meas_number_of_points        8383
_pd_meas_scan_method             step
_pd_proc_info_excluded_regions   '89.5 to 90.5 2\q'
_pd_proc_ls_background_function  'third-order Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr     ' sixth-order spherical harmonics'
_pd_proc_ls_profile_function     PVII
_pd_proc_ls_prof_R_factor        0.053
_pd_proc_ls_prof_wR_expected     0.012
_pd_proc_ls_prof_wR_factor       0.078
_pd_spec_mounting
'Ni-Cr plated copper front loaded sample mount'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   'flat sheet'
_pd_spec_size_axial              10
_pd_spec_size_equat              14
_pd_spec_size_thick              1
_refine_ls_goodness_of_fit_all   6.23
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     25
_refine_ls_R_I_factor            0.036
_cod_data_source_file            kd5043.cif
_cod_data_source_block           profile2
_cod_original_cell_volume        387.887(29)
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'Cl2 H4 Mg O10 '
_cod_database_code               2104833
_publcif_info_exptl_table_max_cols 6
Synthesis and Resolution of cis-2-(1-Hydroxy-1-methylethyl)-5-methylpyrrolidine and X-Ray Crystal Structure of its (S)-Mandelate Salt
Dahlen, Erik; Hjalmarsson, Mats; Norin, Torbjorn; Csoregh, Ingeborg; Ertan, Anne; Acta Chemica Scandinavica 45 (1991) 200–205; doi:10.3891/acta.chem.scand.45-0200

data_1559449
_publ_section_title
;
 Synthesis and Resolution of
 cis-2-(1-Hydroxy-1-methylethyl)-5-methylpyrrolidine and X-Ray Crystal
 Structure of its (S)-Mandelate Salt
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              200
_journal_page_last               205
_journal_paper_doi               10.3891/acta.chem.scand.45-0200
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'C16 H25 N O4'
_chemical_formula_weight         295.378
_chemical_name_common
;
cis-2-(1-Hydroxy-1-methylethyl)-5-methylpyrrolidine (S)-Mandelate Salt
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   9.622(1)
_cell_length_b                   16.707(1)
_cell_length_c                   20.529(2)
_cell_volume                     3300.1(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.655
_exptl_crystal_density_diffrn    1.189
_refine_ls_number_parameters     411
_refine_ls_number_reflns         2425
_refine_ls_R_factor_gt           0.051
_refine_ls_wR_factor_gt          0.055
_cod_data_source_file            Acta-Chem-Scand-1991-45-200.cif
_cod_data_source_block           1
_cod_original_cell_volume        3300.1(3)
_cod_database_code               1559449
Century-Known Copper Salt Cu(OAc)(OMe) Proven To Be a Unique Magnetic Lattice Composed of Tetranuclear Copper(II) Species with a Rare Binding Mode of the Acetate Anion
Iryna A. Koval; Patrick Gamez; Olivier Roubeau; Willem L. Driessen; Martin Lutz; Anthony L. Spek; Jan Reedijk; Inorganic Chemistry 42 (2003) 868–872; doi:10.1021/ic026034k

data_4313066
_publ_section_title
;
 Century-Known Copper Salt Cu(OAc)(OMe) Proven To Be a Unique Magnetic
 Lattice Composed of Tetranuclear Copper(II) Species with a Rare Binding
 Mode of the Acetate Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              868
_journal_page_last               872
_journal_paper_doi               10.1021/ic026034k
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C6 H12 Cu2 O6'
_chemical_formula_sum            'C6 H12 Cu2 O6'
_chemical_formula_weight         307.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   ' ?               '
_atom_sites_solution_primary     ' ?               '
_atom_sites_solution_secondary   ' ?               '
_cell_angle_alpha                90
_cell_angle_beta                 93.7000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.2752(3)
_cell_length_b                   9.7976(3)
_cell_length_c                   17.8504(6)
_cell_measurement_temperature    110
_cell_volume                     1967.82(10)
_computing_publication_material  'PLATON (Spek, 1990)'
_diffrn_ambient_temperature      110
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
 ?
;
_exptl_absorpt_coefficient_mu    4.322
_exptl_absorpt_correction_type   ' ?               '
_exptl_crystal_colour            ' ?               '
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?               '
_exptl_crystal_F_000             1232
_refine_ls_abs_structure_Flack   none
_refine_ls_hydrogen_treatment    'see text         '
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            ic026034k_s1.cif
_cod_data_source_block           s2651b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4313066
Mixed Valence in YBaFe2O5
Patrick M. Woodward; Pavel Karen; Inorganic Chemistry 42 (2003) 1121–1129; doi:10.1021/ic026022z

data_4313200
_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                   8.02507(14)
_cell_length_b                   3.83834(6)
_cell_length_c                   7.53122(13)
_cell_volume                     231.984(7)
_computing_structure_refinement  GSAS
_pd_block_id                     |PHASE_1||
_pd_phase_name                   'YBaFe2O5 Charge Ordered Phase'
_refine_ls_goodness_of_fit_all   2.19
_refine_ls_number_parameters     45
_refine_ls_shift/esd_max         0.05
_refine_ls_shift/esd_mean        0.01
_cod_data_source_file            ic026022z_s1_01.cif
_cod_data_source_block           Y500_20_phase_1
_cod_original_formula_sum        'Y Ba Fe2 O5'
_cod_database_code               4313200
_cod_database_fobs_code          4313200
Mixed Valence in YBaFe2O5
Patrick M. Woodward; Pavel Karen; Inorganic Chemistry 42 (2003) 1121–1129; doi:10.1021/ic026022z

data_4313201
_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                   8.0246(20)
_cell_length_b                   7.675(4)
_cell_length_c                   7.5396(19)
_cell_volume                     464.4(3)
_computing_structure_refinement  GSAS
_pd_block_id                     |PHASE_2||
_pd_phase_name                   'YBaFe2O5 G-Type Magnetic Structure'
_refine_ls_goodness_of_fit_all   2.19
_refine_ls_number_parameters     45
_refine_ls_shift/esd_max         0.05
_refine_ls_shift/esd_mean        0.01
_cod_data_source_file            ic026022z_s1_02.cif
_cod_data_source_block           Y500_20_phase_2
_cod_database_code               4313201
_cod_database_fobs_code          4313201
Mixed Valence in YBaFe2O5
Patrick M. Woodward; Pavel Karen; Inorganic Chemistry 42 (2003) 1121–1129; doi:10.1021/ic026022z

data_4313202
_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                   4.03484(10)
_cell_length_b                   4.03484
_cell_length_c                   4.03484
_cell_volume                     65.6869(16)
_computing_structure_refinement  GSAS
_pd_block_id                     |PHASE_3||
_pd_phase_name                   Aluminum
_refine_ls_goodness_of_fit_all   2.19
_refine_ls_number_parameters     45
_refine_ls_shift/esd_max         0.05
_refine_ls_shift/esd_mean        0.01
_cod_data_source_file            ic026022z_s1_03.cif
_cod_data_source_block           Y500_20_phase_3
_cod_database_code               4313202
_cod_database_fobs_code          4313202
Mixed Valence in YBaFe2O5
Patrick M. Woodward; Pavel Karen; Inorganic Chemistry 42 (2003) 1121–1129; doi:10.1021/ic026022z

data_4313203
_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                   3.58347(22)
_cell_length_b                   3.58347
_cell_length_c                   3.58347
_cell_volume                     46.016(3)
_computing_structure_refinement  GSAS
_pd_block_id                     |PHASE_4||
_pd_phase_name                   Copper
_refine_ls_goodness_of_fit_all   2.19
_refine_ls_number_parameters     45
_refine_ls_shift/esd_max         0.05
_refine_ls_shift/esd_mean        0.01
_cod_data_source_file            ic026022z_s1_04.cif
_cod_data_source_block           Y500_20_phase_4
_cod_database_code               4313203
_cod_database_fobs_code          4313203