A uranyl sulfate cluster in Na~10~[(UO~2~)(SO~4~)~4~](SO~4~)~2~·3H~2~O
Burns, Peter C.; Hayden, Leslie A.; Acta Crystallographica Section C 58 (2002) i121–i123; doi:10.1107/S0108270102011812

data_2012920
_publ_section_title
;
 A uranyl sulfate cluster in
 Na~10~[(UO~2~)(SO~4~)~4~](SO~4~)~2~&#x00B7;3H~2~O
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i121
_journal_page_last               i123
_journal_paper_doi               10.1107/S0108270102011812
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Na10 [(U O2) (S O4)4] (S O4)2 , 3H2O'
_chemical_formula_moiety         '10Na + , O18 S4 U 6- , 2S O4 2- , 3H2 O'
_chemical_formula_sum            'H6 Na10 O29 S6 U'
_chemical_formula_weight         1130.34
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.4010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3072(5)
_cell_length_b                   28.7064(14)
_cell_length_c                   9.6152(3)
_cell_measurement_reflns_used    9368
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.9
_cell_measurement_theta_min      4.6
_cell_volume                     2564.4(2)
_computing_cell_refinement       'SAINT-NT (Bruker, 1998)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Apex CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25908
_diffrn_reflns_theta_full        34.5
_diffrn_reflns_theta_max         34.5
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    7.112
_exptl_absorpt_correction_T_max  0.426
_exptl_absorpt_correction_T_min  0.260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_size_rad          0.08
_refine_diff_density_max         0.93
_refine_diff_density_min         -1.24
_refine_ls_abs_structure_details 'Flack (1983), with 5006 Friedel pairs'
_refine_ls_abs_structure_Flack   0.439(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         10449
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_gt           0.019
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0282P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.052
_reflns_number_gt                10066
_reflns_number_total             10449
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1383.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-C 2yc'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2012920
_cod_database_fobs_code          2012920