Syntheses and Crystal Structures of Two Topologically Related Modifications of Cs2[(UO2)2(MoO4)3]
Sergey V. Krivovichev; Christopher L. Cahill; Peter C. Burns; Inorganic Chemistry 41 (2002) 34–39; doi:10.1021/ic010345y

data_4317377
_publ_contact_author
;
       Cahill, Christopher L.
       Department of Chemistry
       The George Washington University
       Washington, DC 20052
       United States of America
;
_publ_contact_author_email       cahill@gwu.edu
_publ_contact_author_fax         '219 994-5873'
_publ_contact_author_phone       '202 994-6959'
_publ_section_title
;
 Syntheses and Crystal Structures of Two Topologically Related
 Modifications of Cs2[(UO2)2(MoO4)3]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              34
_journal_page_last               39
_journal_paper_doi               10.1021/ic010345y
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        synthetic
_chemical_formula_structural     'Cs2 [(UO2)2 (MoO4)3]'
_chemical_formula_sum            'Cs2 Mo3 O16 U2'
_chemical_formula_weight         1285.62
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.4302(15)
_cell_length_b                   8.5552(7)
_cell_length_c                   9.8549(7)
_cell_measurement_reflns_used    4171
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.99
_cell_volume                     1722.5(2)
_computing_cell_refinement       'SMART-NT v5.0 (Bruker, 1998)'
_computing_data_collection       'SMART-NT v5.0 (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT v5.0 (Bruker, 1998)'
_computing_molecular_graphics    'CrystalMaker v3 (Palmer, 1998)'
_computing_publication_material  'SHELXTL-NT (Bruker, 1998)'
_computing_structure_refinement  'SHELXTL-NT (Bruker, 1998)'
_computing_structure_solution    'SHELXTL-NT (Bruker, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Siemens PLATFORM with SMART CCD detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10330
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    25.099
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'crystal was modelled as an ellipsoid'
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_density_diffrn    4.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'bladed crystals'
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.939
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.268
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(5)
_refine_ls_extinction_coef       0.00108(3)
_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   0.919
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4015
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0151P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0513
_reflns_number_gt                3357
_reflns_number_total             4015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010345y_1.cif
_cod_data_source_block           alpha-Cs2[(UO2)2(MoO4)3]
_cod_original_formula_sum        'Cs2 U2 Mo3 O16'
_cod_database_code               4317377