LMucko/crystallography-open-database huggingface dataset:
On the reticular construction concept of covalent organic frameworks.
Lukose, Binit; Kuc, Agnieszka; Frenzel, Johannes; Heine, Thomas; Beilstein journal of nanotechnology 1 (2010) 60–70; doi:10.3762/bjnano.1.8

data_1517111
_publ_section_title
;
 On the reticular construction concept of covalent organic frameworks.
;
_journal_name_full               'Beilstein journal of nanotechnology'
_journal_page_first              60
_journal_page_last               70
_journal_paper_doi               10.3762/bjnano.1.8
_journal_volume                  1
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C6 H4 B O'
_chemical_formula_sum            'C6 H4 B O'
_chemical_formula_weight         102.90
_chemical_name_systematic        ?
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   22.41020
_cell_length_b                   22.41020
_cell_length_c                   3.49050
_cell_volume                     1518.133
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_exptl_absorpt_coefficient_mu    0.044
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    0.675
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             318
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            COF-1M_AA_1.cif
_cod_data_source_block           block_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/Beilstein/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               1517111
On the reticular construction concept of covalent organic frameworks.
Lukose, Binit; Kuc, Agnieszka; Frenzel, Johannes; Heine, Thomas; Beilstein journal of nanotechnology 1 (2010) 60–70; doi:10.3762/bjnano.1.8

data_1517112
_publ_section_title
;
 On the reticular construction concept of covalent organic frameworks.
;
_journal_name_full               'Beilstein journal of nanotechnology'
_journal_page_first              60
_journal_page_last               70
_journal_paper_doi               10.3762/bjnano.1.8
_journal_volume                  1
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C21 H6 B3 O6'
_chemical_formula_sum            'C21 H6 B3 O6'
_chemical_formula_weight         386.69
_chemical_name_systematic        ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 92.8600
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.21720
_cell_length_b                   30.27000
_cell_length_c                   3.68650
_cell_volume                     1807.429
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             780
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            COF-8M_inc-z_1.cif
_cod_data_source_block           block_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/Beilstein/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1517112
On the reticular construction concept of covalent organic frameworks.
Lukose, Binit; Kuc, Agnieszka; Frenzel, Johannes; Heine, Thomas; Beilstein journal of nanotechnology 1 (2010) 60–70; doi:10.3762/bjnano.1.8

data_1517113
_publ_section_title
;
 On the reticular construction concept of covalent organic frameworks.
;
_journal_name_full               'Beilstein journal of nanotechnology'
_journal_page_first              60
_journal_page_last               70
_journal_paper_doi               10.3762/bjnano.1.8
_journal_volume                  1
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C72 H36 B6 O12'
_chemical_formula_sum            'C72 H36 B6 O12'
_chemical_formula_weight         1157.87
_chemical_name_systematic        ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 92.4770
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   60.31140
_cell_length_b                   37.58300
_cell_length_c                   3.67110
_cell_volume                     8313.446
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_exptl_absorpt_coefficient_mu    0.031
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    0.463
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             1188
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            COF-10_inc-z_1.cif
_cod_data_source_block           block_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/Beilstein/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1517113
On the reticular construction concept of covalent organic frameworks.
Lukose, Binit; Kuc, Agnieszka; Frenzel, Johannes; Heine, Thomas; Beilstein journal of nanotechnology 1 (2010) 60–70; doi:10.3762/bjnano.1.8

data_1517114
_publ_section_title
;
 On the reticular construction concept of covalent organic frameworks.
;
_journal_name_full               'Beilstein journal of nanotechnology'
_journal_page_first              60
_journal_page_last               70
_journal_paper_doi               10.3762/bjnano.1.8
_journal_volume                  1
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C18 H12 B3 O3'
_chemical_formula_sum            'C18 H12 B3 O3'
_chemical_formula_weight         308.71
_chemical_name_systematic        ?
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.41020
_cell_length_b                   38.81560
_cell_length_c                   6.82630
_cell_volume                     5937.962
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_exptl_absorpt_coefficient_mu    0.045
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    0.691
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             1272
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            COF-1M_ser-z_1.cif
_cod_data_source_block           block_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/Beilstein/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               1517114
On the reticular construction concept of covalent organic frameworks.
Lukose, Binit; Kuc, Agnieszka; Frenzel, Johannes; Heine, Thomas; Beilstein journal of nanotechnology 1 (2010) 60–70; doi:10.3762/bjnano.1.8

data_1517115
_publ_section_title
;
 On the reticular construction concept of covalent organic frameworks.
;
_journal_name_full               'Beilstein journal of nanotechnology'
_journal_page_first              60
_journal_page_last               70
_journal_paper_doi               10.3762/bjnano.1.8
_journal_volume                  1
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C6 H4 B O'
_chemical_formula_sum            'C6 H4 B O'
_chemical_formula_weight         102.90
_chemical_name_systematic        ?
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   22.41020
_cell_length_b                   22.41020
_cell_length_c                   6.07350
_cell_volume                     2641.564
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_exptl_absorpt_coefficient_mu    0.050
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    0.776
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             636
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            COF-1M_AB_1.cif
_cod_data_source_block           block_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/Beilstein/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               1517115
On the reticular construction concept of covalent organic frameworks.
Lukose, Binit; Kuc, Agnieszka; Frenzel, Johannes; Heine, Thomas; Beilstein journal of nanotechnology 1 (2010) 60–70; doi:10.3762/bjnano.1.8

data_1517116
_publ_section_title
;
 On the reticular construction concept of covalent organic frameworks.
;
_journal_name_full               'Beilstein journal of nanotechnology'
_journal_page_first              60
_journal_page_last               70
_journal_paper_doi               10.3762/bjnano.1.8
_journal_volume                  1
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C8 H4 B O'
_chemical_formula_sum            'C8 H4 B O'
_chemical_formula_weight         126.92
_chemical_name_systematic        ?
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   22.32060
_cell_length_b                   22.32060
_cell_length_c                   5.93660
_cell_volume                     2561.416
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    0.987
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             780
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            PPy-COF_AB_1.cif
_cod_data_source_block           block_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/Beilstein/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               1517116
On the reticular construction concept of covalent organic frameworks.
Lukose, Binit; Kuc, Agnieszka; Frenzel, Johannes; Heine, Thomas; Beilstein journal of nanotechnology 1 (2010) 60–70; doi:10.3762/bjnano.1.8

data_1517117
_publ_section_title
;
 On the reticular construction concept of covalent organic frameworks.
;
_journal_name_full               'Beilstein journal of nanotechnology'
_journal_page_first              60
_journal_page_last               70
_journal_paper_doi               10.3762/bjnano.1.8
_journal_volume                  1
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C21 H6 B3 O6'
_chemical_formula_sum            'C21 H6 B3 O6'
_chemical_formula_weight         386.69
_chemical_name_systematic        ?
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.47640
_cell_length_b                   30.27000
_cell_length_c                   6.81950
_cell_volume                     3607.588
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             1560
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            COF-8M_ser-a_1.cif
_cod_data_source_block           block_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/Beilstein/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               1517117
Controllable Synthesis of NaLu(WO4)2:Eu3+Microcrystal and Luminescence Properties for LEDs
Wang, Zijun; Zhong, Jiuping; Jiang, Haoxing; Wang, Jing; Liang, Hongbin; Crystal Growth & Design 14 (2014) 3767–; doi:10.1021/cg5001182

data_4511671
_publ_section_title
;
 Controllable Synthesis of NaLu(WO4)2:Eu3+Microcrystal and Luminescence
 Properties for LEDs
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3767
_journal_paper_doi               10.1021/cg5001182
_journal_volume                  14
_journal_year                    2014
_chemical_formula_structural     'Na La (W O4)2'
_chemical_formula_sum            'La Na O8 W2'
_chemical_name_systematic        'Sodium Lanthanum Bis(tungstate)'
_space_group_IT_number           88
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_date             1992/01/20
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.349
_cell_length_b                   5.349
_cell_length_c                   11.628
_cell_volume                     332.698
_refine_ls_R_factor_all          .089
_cod_data_source_file            cg5001182_si_002.cif
_cod_data_source_block           66090-ICSD
_cod_depositor_comments          'Adding full bibliography for 4511671.cif.'
_cod_original_cell_volume        332.7
_cod_original_sg_symbol_H-M      'I 41/a Z'
_cod_original_formula_sum        'La1 Na1 O8 W2'
_cod_database_code               4511671
Crystal structure analysis of beta-tricalcium phosphate Ca3(PO4)2 by neutron powder diffraction
Kamiyama, T.; Hoshikawa, A.; Yashima, M.; Sakai, A.; Journal of Solid State Chemistry 175 (2003) 272–277; doi:

data_1517238
_publ_section_title
;
 Crystal structure analysis of beta-tricalcium phosphate Ca3(PO4)2 by
 neutron powder diffraction
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              272
_journal_page_last               277
_journal_volume                  175
_journal_year                    2003
_chemical_formula_sum            'Ca3 O8 P2'
_chemical_name_systematic        'Ca3 (P O4)2'
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            21
_cell_length_a                   10.4352
_cell_length_b                   10.4352
_cell_length_c                   37.4029
_cell_volume                     3527.260
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            CalciumPhosphateBeta1.cif
_cod_data_source_block           Ca3O8P2
_cod_original_cell_volume        3527.26
_cod_database_code               1517238
Structure of decagonal Al‒Ni‒Rh
Logvinovich, Dmitry; Simonov, Arkadiy; Steurer, Walter; Acta Crystallographica Section B 70 (2014) 732–742; doi:10.1107/S2052520614010750

data_2105953
_publ_section_title
;
 Structure of decagonal Al--Ni--Rh
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              732
_journal_page_last               742
_journal_paper_doi               10.1107/S2052520614010750
_journal_volume                  70
_journal_year                    2014
_chemical_formula_sum            'Al67.4 Ni14.7 Rh17.8'
_chemical_formula_weight         4513.1719
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_primary     'charge flipping'
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   150.0
_cell_length_b                   150.0
_cell_length_c                   4.181
_cell_measurement_temperature    298(2)
_cell_volume                     94072.500
_computing_structure_refinement
'QUASI07_08 (Weber & Yamamoto, 1997; Yamamoto, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             283.8029
_refine_ls_extinction_method     none
_refine_ls_number_parameters     67
_refine_ls_number_reflns         2238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.071
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.042
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                1056
_reflns_number_total             2279
_reflns_threshold_expression     >4sigma(F)
_cod_data_source_file            dk5021sup1.cf
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'unit weights' was changed to
'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1089
_cod_database_code               2105953