Synthesis, characterization, and crystal structures of uranyl compounds containing mixed chromium oxidation states
Unruh, Daniel K.; Quicksall, Andrew; Pressprich, Laura; Stoffer, Megan; Qiu, Jie; Nuzhdin, Kirill; Wu, Weiqiang; Vyushkova, Mariya; Burns, Peter C.; Journal of Solid State Chemistry 191 (2012) 162–166; doi:10.1016/j.jssc.2012.03.006

data_1562974
_publ_section_title
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 Synthesis, characterization, and crystal structures of uranyl compounds
 containing mixed chromium oxidation states
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              162
_journal_page_last               166
_journal_paper_doi               10.1016/j.jssc.2012.03.006
_journal_volume                  191
_journal_year                    2012
_chemical_formula_sum            'Cr5 Li5 O47 U4'
_chemical_formula_weight         1998.82
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.7020(10)
_cell_angle_beta                 79.5380(10)
_cell_angle_gamma                77.5330(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6853(7)
_cell_length_b                   14.9800(11)
_cell_length_c                   15.3184(11)
_cell_measurement_reflns_used    5970
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.33
_cell_volume                     2132.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CrystalMaker v8.2.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25132
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    16.471
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   PSISCAN
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1758
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.345
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+8.0036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                6993
_reflns_number_total             8525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-191-162.cif
_cod_data_source_block           Li
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562974