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_7125708
_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         'C55 H82 N6 O2 U'
_chemical_formula_sum            'C55 H82 N6 O2 U'
_chemical_formula_weight         1097.29
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                103.238(3)
_cell_angle_beta                 108.535(2)
_cell_angle_gamma                108.528(3)
_cell_formula_units_Z            2
_cell_length_a                   13.3531(7)
_cell_length_b                   13.9911(6)
_cell_length_c                   16.8717(9)
_cell_measurement_reflns_used    3581
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.01
_cell_measurement_theta_min      2.74
_cell_volume                     2635.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.871
_diffrn_measured_fraction_theta_max 0.871
_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  0.0436
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 0.871
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12820
_diffrn_reflns_point_group_measured_fraction_full 0.871
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.178
_exptl_absorpt_coefficient_mu    3.124
_exptl_absorpt_correction_T_max  0.8852
_exptl_absorpt_correction_T_min  0.6033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       prism
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.146
_refine_diff_density_min         -1.971
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         8104
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0946P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6370
_reflns_number_total             8104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07411b2.cif
_cod_data_source_block           comp_3
_cod_original_cell_volume        2635.8(2)
_cod_database_code               7125708
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.603
_shelx_estimated_absorpt_t_max   0.885
_shelx_res_checksum              7400