Reactivity of U-E-U (E = S, Se) Toward CO2, CS2, and COS: New Mixed-Carbonate Complexes of the Types U-CO2E-U (E = S, Se), U-CS2E-U (E = O, Se), and U-COSSe-U
Oanh P. Lam; Sebastian M. Franke; Frank W. Heinemann; Karsten Meyer; Journal of the American Chemical Society 134 (2012) 16877–16881; doi:10.1021/ja307539w

data_4118739
_publ_section_title
;
 Reactivity of U-E-U (E = S, Se) Toward CO2, CS2, and COS: New
 Mixed-Carbonate Complexes of the Types U-CO2E-U (E = S, Se), U-CS2E-U (E
 = O, Se), and U-COSSe-U
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16877
_journal_page_last               16881
_journal_paper_doi               10.1021/ja307539w
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C117 H152 N2 O12 S U2, 4(C4 H10 O2)'
_chemical_formula_sum            'C133 H192 N2 O20 S U2'
_chemical_formula_weight         2647.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.3710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5934(18)
_cell_length_b                   24.6867(19)
_cell_length_c                   25.301(2)
_cell_measurement_reflns_used    9554
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.56
_cell_volume                     12643.3(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            107271
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    2.641
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       block
_exptl_crystal_F_000             5456
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.435
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1609
_refine_ls_number_reflns         27804
_refine_ls_number_restraints     598
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+30.2343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                20597
_reflns_number_total             27804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja307539w_si_002.cif
_cod_data_source_block           opl1019
_cod_original_cell_volume        12643.3(18)
_cod_original_sg_symbol_Hall     -P2yn
_cod_database_code               4118739