LMucko/crystallography-open-database huggingface dataset:
Potassium Zinc Borohydrides Containing Triangular [Zn(BH4)3]−and Tetrahedral [Zn(BH4)xCl4‒x]2‒Anions
Černý, Radovan; Ravnsbæk, Dorthe B.; Schouwink, Pascal; Filinchuk, Yaroslav; Penin, Nicolas; Teyssier, Jeremie; Smrčok, L'ubomír; Jensen, Torben R.; The Journal of Physical Chemistry C 116 (2012) 1563–; doi:10.1021/jp209848r

data_1507134
_publ_section_title
;
 Potassium Zinc Borohydrides Containing Triangular [Zn(BH4)3]&#x2212;and
 Tetrahedral [Zn(BH4)xCl4--x]2--Anions
;
_journal_issue                   1
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              1563
_journal_paper_doi               10.1021/jp209848r
_journal_volume                  116
_journal_year                    2012
_chemical_formula_sum            'B3 H12 K Zn'
_chemical_formula_weight         149.02
_space_group_IT_number           146
_symmetry_Int_Tables_number      146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            3
_cell_length_a                   7.6291(8)
_cell_length_b                   7.6291(8)
_cell_length_c                   10.977(2)
_cell_measurement_temperature    100
_cell_volume                     553.30(13)
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate'
_diffrn_detector_type            'MAR 345'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72846
_pd_char_particle_morphology     spherical
_pd_instr_location               ' SNBL`ESRF Grenoble'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        23.46900
_pd_meas_2theta_range_min        2.05600
_pd_meas_number_of_points        1110
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        23.0
_pd_proc_2theta_range_min        4.0
_pd_proc_ls_background_function
;
Chebyshev polynomials
;
_pd_proc_ls_pref_orient_corr     ' No'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_wR_factor       4.56
_pd_proc_wavelength              0.72846
_pd_spec_mounting                ' cappilary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_thick              0.8
_cod_data_source_file            jp209848r_si_002.cif
_cod_data_source_block           KZn(BH4)3
_cod_depositor_comments
;
 Splitting the _atom_site_symmetry_multiplicity data item values. The
 non-numeric portions of the values were moved to the _atom_site_Wyckoff_symbol
 data item and the numeric portions were left intact.

 Antanas Vaitkus,
 2017-02-07
;
_cod_original_cell_volume        553.3(1)
_cod_original_sg_symbol_Hall     R_3
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        'B3 H12 K1 Zn1 '
_cod_database_code               1507134
_pd_proc_ls_prof_cwr_factor      8.84
_pd_proc_ls_prof_chi2            18000.
Potassium Zinc Borohydrides Containing Triangular [Zn(BH4)3]−and Tetrahedral [Zn(BH4)xCl4‒x]2‒Anions
Černý, Radovan; Ravnsbæk, Dorthe B.; Schouwink, Pascal; Filinchuk, Yaroslav; Penin, Nicolas; Teyssier, Jeremie; Smrčok, L'ubomír; Jensen, Torben R.; The Journal of Physical Chemistry C 116 (2012) 1563–; doi:10.1021/jp209848r

data_1507135
_publ_section_title
;
 Potassium Zinc Borohydrides Containing Triangular [Zn(BH4)3]&#x2212;and
 Tetrahedral [Zn(BH4)xCl4--x]2--Anions
;
_journal_issue                   1
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              1563
_journal_paper_doi               10.1021/jp209848r
_journal_volume                  116
_journal_year                    2012
_chemical_formula_sum            'B1.89 Cl2.11 H16 K2 Zn'
_chemical_formula_weight         254.94
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.737(24)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3628(38)
_cell_length_b                   9.1099(25)
_cell_length_c                   7.3394(24)
_cell_measurement_temperature    100
_cell_volume                     822.5(4)
_computing_structure_refinement  TOPAS
_computing_structure_solution    FOX
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate'
_diffrn_detector_type            'MAR 345'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72846
_pd_char_particle_morphology     spherical
_pd_instr_location               ' SNBL`ESRF Grenoble'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        23.46900
_pd_meas_2theta_range_min        2.05600
_pd_meas_number_of_points        1110
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        23.0
_pd_proc_2theta_range_min        4.0
_pd_proc_ls_background_function
;
Chebyshev polynomials
;
_pd_proc_ls_pref_orient_corr     ' No'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_wR_factor       4.56
_pd_proc_wavelength              0.72846
_pd_spec_mounting                ' cappilary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_thick              0.8
_refine_ls_R_I_factor            1.76
_cod_data_source_file            jp209848r_si_003.cif
_cod_data_source_block           K2Zn(BH4)4
_cod_original_cell_volume        822.45(43)
_cod_original_sg_symbol_H-M      P_21/n
_cod_database_code               1507135
_pd_proc_ls_prof_cwr_factor      8.84
_pd_proc_ls_prof_chi2            18000.
Hydrogen adsorption in the metal-organic frameworks Fe(2)(dobdc) and Fe(2)(O(2))(dobdc).
Queen, Wendy L.; Bloch, Eric D.; Brown, Craig M.; Hudson, Matthew R.; Mason, Jarad A.; Murray, Leslie J.; Ramirez-Cuesta, Anibal Javier; Peterson, Vanessa K.; Long, Jeffrey R.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4180–4187; doi:10.1039/c2dt12138g

data_7018570
_publ_section_title
;
 Hydrogen adsorption in the metal-organic frameworks Fe(2)(dobdc) and
 Fe(2)(O(2))(dobdc).
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4180
_journal_page_last               4187
_journal_paper_doi               10.1039/c2dt12138g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C4 H D1.33 Fe O3'
_chemical_formula_weight         155.57
_chemical_name_systematic        ' ?'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            18
_cell_length_a                   26.0951(28)
_cell_length_b                   26.0951
_cell_length_c                   6.8945(11)
_cell_volume                     4065.8(8)
_pd_block_id                     2011-08-29T18:45|0P5_D2_phase1|||
_pd_phase_name
'from /data/people/craigy/MgMOF/BT1/1108/MOF74.xtl'
_cod_data_source_file            c2dt12138g.txt
_cod_data_source_block           0P5_D2_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (58
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (29 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7018570
Hydrogen adsorption in the metal-organic frameworks Fe(2)(dobdc) and Fe(2)(O(2))(dobdc).
Queen, Wendy L.; Bloch, Eric D.; Brown, Craig M.; Hudson, Matthew R.; Mason, Jarad A.; Murray, Leslie J.; Ramirez-Cuesta, Anibal Javier; Peterson, Vanessa K.; Long, Jeffrey R.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4180–4187; doi:10.1039/c2dt12138g

data_7018571
_publ_section_title
;
 Hydrogen adsorption in the metal-organic frameworks Fe(2)(dobdc) and
 Fe(2)(O(2))(dobdc).
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4180
_journal_page_last               4187
_journal_paper_doi               10.1039/c2dt12138g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C4 H D4.32 Fe O3'
_chemical_formula_weight         161.60
_chemical_name_systematic        ' ?'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            18
_cell_length_a                   26.1021(28)
_cell_length_b                   26.1021
_cell_length_c                   6.9107(12)
_cell_volume                     4077.6(8)
_pd_block_id                     2011-08-29T18:47|1P5_phase1|||
_pd_phase_name
'from /data/people/craigy/MgMOF/BT1/1108/MOF74.xtl'
_cod_data_source_file            c2dt12138g.txt
_cod_data_source_block           1P5_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (56
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (29 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4077.6(9)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7018571
Hydrogen adsorption in the metal-organic frameworks Fe(2)(dobdc) and Fe(2)(O(2))(dobdc).
Queen, Wendy L.; Bloch, Eric D.; Brown, Craig M.; Hudson, Matthew R.; Mason, Jarad A.; Murray, Leslie J.; Ramirez-Cuesta, Anibal Javier; Peterson, Vanessa K.; Long, Jeffrey R.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4180–4187; doi:10.1039/c2dt12138g

data_7018572
_publ_section_title
;
 Hydrogen adsorption in the metal-organic frameworks Fe(2)(dobdc) and
 Fe(2)(O(2))(dobdc).
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4180
_journal_page_last               4187
_journal_paper_doi               10.1039/c2dt12138g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C4 H D0.53 Fe O4.05'
_chemical_formula_weight         170.81
_chemical_name_systematic        ' ?'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            18
_cell_length_a                   25.9689(15)
_cell_length_b                   25.9689
_cell_length_c                   6.8209(9)
_cell_volume                     3983.6(6)
_pd_block_id                     2011-04-19T17:06|OXIDIZED_phase1|||
_pd_phase_name
'from /data/people/craigy/MgMOF/BT1/1108/MOF74.xtl'
_cod_data_source_file            c2dt12138g.txt
_cod_data_source_block           OXIDIZED_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (40
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (27 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7018572
Hydrogen adsorption in the metal-organic frameworks Fe(2)(dobdc) and Fe(2)(O(2))(dobdc).
Queen, Wendy L.; Bloch, Eric D.; Brown, Craig M.; Hudson, Matthew R.; Mason, Jarad A.; Murray, Leslie J.; Ramirez-Cuesta, Anibal Javier; Peterson, Vanessa K.; Long, Jeffrey R.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4180–4187; doi:10.1039/c2dt12138g

data_7018573
_publ_section_title
;
 Hydrogen adsorption in the metal-organic frameworks Fe(2)(dobdc) and
 Fe(2)(O(2))(dobdc).
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4180
_journal_page_last               4187
_journal_paper_doi               10.1039/c2dt12138g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C4 H D1.27 Fe O4.07'
_chemical_formula_weight         172.61
_chemical_name_systematic        ' ?'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            18
_cell_length_a                   25.9612(14)
_cell_length_b                   25.9612
_cell_length_c                   6.8377(7)
_cell_volume                     3991.1(5)
_pd_block_id                     2011-04-22T15:36|OXIDIZEDA_0P5_D2_phase1|||
_pd_phase_name
'from /data/people/craigy/MgMOF/BT1/1108/MOF74.xtl'
_cod_data_source_file            c2dt12138g.txt
_cod_data_source_block           OXIDIZEDA_0P5_D2_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (64
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (29 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7018573
Hydrogen adsorption in the metal-organic frameworks Fe(2)(dobdc) and Fe(2)(O(2))(dobdc).
Queen, Wendy L.; Bloch, Eric D.; Brown, Craig M.; Hudson, Matthew R.; Mason, Jarad A.; Murray, Leslie J.; Ramirez-Cuesta, Anibal Javier; Peterson, Vanessa K.; Long, Jeffrey R.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4180–4187; doi:10.1039/c2dt12138g

data_7018574
_publ_section_title
;
 Hydrogen adsorption in the metal-organic frameworks Fe(2)(dobdc) and
 Fe(2)(O(2))(dobdc).
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4180
_journal_page_last               4187
_journal_paper_doi               10.1039/c2dt12138g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C4 H D2.33 Fe O3.91'
_chemical_formula_weight         172.13
_chemical_name_systematic        ' ?'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            18
_cell_length_a                   25.9572(14)
_cell_length_b                   25.9572
_cell_length_c                   6.8430(8)
_cell_volume                     3992.9(5)
_pd_block_id                     2011-04-21T17:34|OXIDIZEDA_1P0_D2_phase1|||
_pd_phase_name
'from /data/people/craigy/MgMOF/BT1/1108/MOF74.xtl'
_cod_data_source_file            c2dt12138g.txt
_cod_data_source_block           OXIDIZEDA_1P0_D2_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (58
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (27 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7018574
Hydrogen adsorption in the metal-organic frameworks Fe(2)(dobdc) and Fe(2)(O(2))(dobdc).
Queen, Wendy L.; Bloch, Eric D.; Brown, Craig M.; Hudson, Matthew R.; Mason, Jarad A.; Murray, Leslie J.; Ramirez-Cuesta, Anibal Javier; Peterson, Vanessa K.; Long, Jeffrey R.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4180–4187; doi:10.1039/c2dt12138g

data_7018575
_publ_section_title
;
 Hydrogen adsorption in the metal-organic frameworks Fe(2)(dobdc) and
 Fe(2)(O(2))(dobdc).
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4180
_journal_page_last               4187
_journal_paper_doi               10.1039/c2dt12138g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C4 H D4.12 Fe O3.88'
_chemical_formula_weight         175.34
_chemical_name_systematic        ' ?'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            18
_cell_length_a                   25.9538(15)
_cell_length_b                   25.9538
_cell_length_c                   6.8539(9)
_cell_volume                     3998.3(6)
_pd_block_id                     2011-04-21T16:30|OXIDIZEDA_2P0_D2_phase1|||
_pd_phase_name
'from /data/people/craigy/MgMOF/BT1/1108/MOF74.xtl'
_cod_data_source_file            c2dt12138g.txt
_cod_data_source_block           OXIDIZEDA_2P0_D2_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (40
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (32 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7018575
Luminescent complexes of silver(i) with pyridylbis(3-hexamethyleneiminyl thiosemicarbazone): effect of the counterion on the nuclearity.
Castiñeiras, Alfonso; Fernández-Hermida, Nuria; García-Santos, Isabel; Pérez-Lustres, José Luis; Rodríguez-González, Iria; Dalton transactions (Cambridge, England : 2003) 41 (2012) 3787–3796; doi:10.1039/c2dt12204a

data_7018607
_publ_section_title
;
 Luminescent complexes of silver(i) with pyridylbis(3-hexamethyleneiminyl
 thiosemicarbazone): effect of the counterion on the nuclearity.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3787
_journal_page_last               3796
_journal_paper_doi               10.1039/c2dt12204a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C52 H64 Ag4 N16 S4, C3 H7 N1 O1'
_chemical_formula_sum            'C55 H71 Ag4 N17 O S4'
_chemical_formula_weight         1546.01
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'manually at CCDC'
_cell_angle_alpha                68.118(4)
_cell_angle_beta                 74.165(4)
_cell_angle_gamma                74.896(4)
_cell_formula_units_Z            2
_cell_length_a                   12.7046(11)
_cell_length_b                   16.2446(13)
_cell_length_c                   16.9474(14)
_cell_volume                     3072.6(5)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_exptl_crystal_density_diffrn    1.671
_refine_ls_R_factor_gt           0.0407
_cod_data_source_file            c2dt12204a.txt
_cod_data_source_block           cmpd_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3072.6(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C55 H71 Ag4 N17 O1 S4'
_cod_database_code               7018607
An x-ray powder study of beta-uranium
Thewlis, J.; Acta Crystallographica 5 (1952) 790–794; doi:10.1107/S0365110X52002136

data_2310001
_publ_author_name                'Thewlis, J.'
_publ_section_title
;
 An x-ray powder study of beta-uranium
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              790
_journal_page_last               794
_journal_paper_doi               10.1107/S0365110X52002136
_journal_volume                  5
_journal_year                    1952
_chemical_formula_structural     UO2
_chemical_formula_sum            'O2 U'
_chemical_name_mineral           Uraninite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.512
_cell_length_b                   5.512
_cell_length_c                   5.512
_cell_volume                     167.466
_diffrn_ambient_temperature      993
_cod_data_source_file            UO2_Fm-3m_DC101.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'U O2'
_cod_database_code               2310001