Controlling selectivity in the reductive activation of CO2by mixed sandwich uranium(iii) complexes
Tsoureas, Nikolaos; Castro, Ludovic; Kilpatrick, Alexander F. R.; Cloke, F. Geoffey N.; Maron, Laurent; Chemical Science 5 (2014) 3777–; doi:10.1039/C4SC01401D

data_1516892
_publ_section_title
;
 Controlling selectivity in the reductive activation of CO2by mixed
 sandwich uranium(iii) complexes
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3777
_journal_paper_doi               10.1039/C4SC01401D
_journal_volume                  5
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C53 H86 O3 Si4 U2'
_chemical_formula_sum            'C53 H86 O3 Si4 U2'
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_chemical_name_common            11
_chemical_name_systematic        11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.330(5)
_cell_length_b                   21.460(4)
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_cell_measurement_reflns_used    6481
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     5362.1(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
;
'HKL Denzo and Scalepack (Minor 1997)'
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
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_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
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_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
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_diffrn_reflns_number            65742
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
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_refine_diff_density_max         3.098
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_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0789
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+26.0159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1336
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4569
_reflns_number_total             6298
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1516885--1516894.cif.'
_cod_database_code               1516892
_shelx_estimated_absorpt_t_min   0.372
_shelx_estimated_absorpt_t_max   0.837
_shelxl_version_number           2013-3
_shelx_res_checksum              44422