Reductive disproportionation of carbon dioxide to carbonate and squarate products using a mixed-sandwich U(III) complex.
Summerscales, Owen T; Frey, Alistair S P; Cloke, F Geoffrey N; Hitchcock, Peter B; Chemical communications (Cambridge, England) 34 (2008) 198–200; doi:10.1039/b815576c

data_7104122
_publ_section_title
;
 Reductive disproportionation of carbon dioxide to carbonate and
 squarate products using a mixed-sandwich U(III) complex.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              198
_journal_page_last               200
_journal_paper_doi               10.1039/b815576c
_journal_volume                  34
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C71 H122 O3 Si4 U2, C4 H10 O'
_chemical_formula_sum            'C75 H132 O4 Si4 U2'
_chemical_formula_weight         1686.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_audit_creation_method           'WinGX routine CIF_UPDATE'
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_cell_angle_beta                 76.536(3)
_cell_angle_gamma                73.608(3)
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_cell_length_b                   13.7949(6)
_cell_length_c                   15.4698(7)
_cell_measurement_reflns_used    56288
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     1948.86(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
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_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.606106E-1
_diffrn_orient_matrix_UB_12      -0.154785E-1
_diffrn_orient_matrix_UB_13      0.621159E-1
_diffrn_orient_matrix_UB_21      0.795321E-1
_diffrn_orient_matrix_UB_22      -0.298476E-1
_diffrn_orient_matrix_UB_23      0.351588E-1
_diffrn_orient_matrix_UB_31      -0.37783E-2
_diffrn_orient_matrix_UB_32      0.738634E-1
_diffrn_orient_matrix_UB_33      -0.1393E-2
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29815
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_diffrn_reflns_theta_max         26.13
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_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.255
_exptl_absorpt_correction_T_max  0.7685
_exptl_absorpt_correction_T_min  0.6232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.338
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+13.4507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                6388
_reflns_number_total             7612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815576c.txt
_cod_data_source_block           apr1906
_cod_database_code               7104122