High temperature redox reactions with uranium: Synthesis and characterization of Cs(UO2)Cl(SeO3), Rb2(UO2)3O2(SeO3)2, and RbNa5U2(SO4)7
Babo, Jean-Marie; Albrecht-Schmitt, Thomas E.; Journal of Solid State Chemistry 206 (2013) 145–150; doi:10.1016/j.jssc.2013.07.029

data_1562529
_publ_section_title
;
 High temperature redox reactions with uranium: Synthesis and
 characterization of Cs(UO2)Cl(SeO3), Rb2(UO2)3O2(SeO3)2, and
 RbNa5U2(SO4)7
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              145
_journal_page_last               150
_journal_paper_doi               10.1016/j.jssc.2013.07.029
_journal_volume                  206
_journal_year                    2013
_chemical_formula_moiety         CsUO2ClSeO3
_chemical_formula_sum            'Cl Cs O5 Se U'
_chemical_formula_weight         565.35
_chemical_name_common            'cesium uranyl chloride selenite'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.5210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.54840(10)
_cell_length_b                   11.0517(2)
_cell_length_c                   10.6663(2)
_cell_measurement_temperature    296(2)
_cell_volume                     770.47(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6878
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    30.750
_exptl_crystal_density_diffrn    4.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0105P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0367
_reflns_number_gt                1475
_reflns_number_total             1774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-206-145.cif
_cod_data_source_block           CsUO2ClSeO3
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_chemical_melting_point' value 'N/A' was changed to '?' --
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1562529