Flux Crystal Growth and Optical Properties of Two Uranium-Containing Silicates: A2USiO6 (A = Cs, Rb).
Read, Cory Michael; Smith, Mark D.; Withers, Ray; Zur Loye, Hans-Conrad; Inorganic chemistry 54 (2015) 4520–4525; doi:10.1021/acs.inorgchem.5b00364

data_4343231
_publ_section_title
;
 Flux Crystal Growth and Optical Properties of Two Uranium-Containing
 Silicates: A2USiO6 (A = Cs, Rb).
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4520
_journal_page_last               4525
_journal_paper_doi               10.1021/acs.inorgchem.5b00364
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'Cs2 O6 Si U'
_chemical_formula_sum            'Cs2 O6 Si U'
_chemical_formula_weight         627.94
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.5812(4)
_cell_length_b                   13.0011(6)
_cell_length_c                   13.8811(7)
_cell_measurement_reflns_used    2813
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.556
_cell_measurement_theta_min      2.935
_cell_volume                     1548.65(13)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  various
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16331
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.570
_diffrn_reflns_theta_min         2.146
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    30.357
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    5.386
_exptl_crystal_description       needle
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.564
_refine_diff_density_min         -2.277
_refine_diff_density_rms         0.299
_refine_ls_extinction_coef       0.00059(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+5.0845P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1358
_reflns_number_total             1576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00364_si_002.cif
_cod_data_source_block           Cs2USiO6
_cod_database_code               4343231
_shelx_estimated_absorpt_t_min   0.151
_shelx_estimated_absorpt_t_max   0.463
_shelx_res_checksum              24884
_shelx_hkl_checksum              4972