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_4118741
_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 O10 S2 Se U2, 1.5(C4 H10 O2)'
_chemical_formula_sum            'C123 H167 N2 O13 S2 Se U2'
_chemical_formula_weight         2500.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.748(9)
_cell_angle_beta                 85.341(10)
_cell_angle_gamma                70.009(9)
_cell_formula_units_Z            2
_cell_length_a                   14.0980(17)
_cell_length_b                   15.452(2)
_cell_length_c                   28.329(2)
_cell_measurement_reflns_used    260
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     5773.2(11)
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_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      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
 \f- and \w-rotations with 1.00 \% and 10 sec per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1378
_diffrn_reflns_av_sigmaI/netI    0.1150
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            127720
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       block
_exptl_crystal_F_000             2546
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.293
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1425
_refine_ls_number_reflns         25378
_refine_ls_number_restraints     271
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+3.3815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                16666
_reflns_number_total             25378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja307539w_si_004.cif
_cod_data_source_block           opl1103
_cod_original_cell_volume        5773.2(12)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4118741