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_4343232
_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         'O6 Rb2 Si U'
_chemical_formula_sum            'O6 Rb2 Si U'
_chemical_formula_weight         533.06
_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-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.4916(6)
_cell_length_b                   12.6678(9)
_cell_length_c                   13.5077(9)
_cell_measurement_reflns_used    3457
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.534
_cell_measurement_theta_min      2.204
_cell_volume                     1453.02(17)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.631 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  various
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0437
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            14697
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.554
_diffrn_reflns_theta_min         2.204
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    35.790
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.874
_exptl_crystal_description       'rectangular needle'
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.271
_refine_diff_density_min         -2.993
_refine_diff_density_rms         0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0467P)^2^+29.7453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                1060
_reflns_number_total             1282
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00364_si_002.cif
_cod_data_source_block           Rb2USiO6
_cod_database_code               4343232
_shelx_estimated_absorpt_t_min   0.162
_shelx_estimated_absorpt_t_max   0.223
_shelxl_version_number           2014/6
_shelx_res_checksum              88427
_shelx_hkl_checksum              33870