Flux versus Hydrothermal Growth: Polymorphism of A2(UO2)Si2O6 (A = Rb, Cs).
Morrison, Gregory; Smith, Mark D.; Zur Loye, Hans-Conrad; Inorganic chemistry 56 (2017) 1053–1056; doi:10.1021/acs.inorgchem.6b02931

data_4345400
_publ_section_title
;
 Flux versus Hydrothermal Growth: Polymorphism of A2(UO2)Si2O6 (A = Rb,
 Cs).
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1053
_journal_page_last               1056
_journal_paper_doi               10.1021/acs.inorgchem.6b02931
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         '0.06(O128 Rb32 Si32 U16)'
_chemical_formula_sum            'O8 Rb2 Si2 U'
_chemical_formula_weight         593.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_audit_creation_date             2016-04-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.7220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   14.9932(5)
_cell_length_b                   14.8032(5)
_cell_length_c                   16.2377(9)
_cell_measurement_reflns_used    9721
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      36.35
_cell_measurement_theta_min      3.28
_cell_volume                     3603.6(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEXII v2014.9-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      289.6
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            132917
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        35.000
_diffrn_reflns_theta_max         36.389
_diffrn_reflns_theta_min         2.509
_exptl_absorpt_coefficient_mu    29.029
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1071 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.6314.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.373
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.925
_refine_diff_density_min         -1.673
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       0.000172(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         8777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0137P)^2^+31.1103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5515
_reflns_number_total             8777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02931_si_002.cif
_cod_data_source_block           Rb2(UO2)Si2O6
_cod_database_code               4345400
_shelx_estimated_absorpt_t_max   0.476
_shelx_estimated_absorpt_t_min   0.236
_olex2_refinement_description
;
;
_shelx_res_checksum              49104
_shelx_hkl_checksum              2707
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'