CO<sub>2</sub> conversion to phenyl isocyanates by uranium(vi) bis(imido) complexes.
Maria, Leonor; Bandeira, Nuno A. G.; Marçalo, Joaquim; Santos, Isabel C.; Gibson, John K.; Chemical communications (Cambridge, England) 56 (2020) 431–434; doi:10.1039/c9cc07411b

data_7125709
_publ_section_title
;
 CO<sub>2</sub> conversion to phenyl isocyanates by uranium(vi) bis(imido)
 complexes.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              431
_journal_page_last               434
_journal_paper_doi               10.1039/c9cc07411b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C48 H75 N5 O3 U'
_chemical_formula_sum            'C48 H75 N5 O3 U'
_chemical_formula_weight         1008.16
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-19 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.1120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5464(6)
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_cell_length_c                   23.2853(8)
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.72
_cell_volume                     4688.9(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury Macrae et al,2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
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_exptl_absorpt_coefficient_mu    3.506
_exptl_absorpt_correction_T_max  0.8172
_exptl_absorpt_correction_T_min  0.6396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       prism
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_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8873
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0532
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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^)+(0.0324P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                6940
_reflns_number_total             8873
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           comp_4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7125709
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.640
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_shelx_res_checksum              15802