Uranium(iii) complexes supported by hydrobis(mercaptoimidazolyl)borates: synthesis and oxidation chemistry.
Maria, Leonor; Santos, Isabel C.; Santos, Isabel; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10601–10612; doi:10.1039/c8dt01149d

data_7046241
_publ_section_title
;
 Uranium(iii) complexes supported by hydrobis(mercaptoimidazolyl)borates:
 synthesis and oxidation chemistry.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10601
_journal_page_last               10612
_journal_paper_doi               10.1039/c8dt01149d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C36 H48 B2 I N8 O2 S4 U'
_chemical_formula_sum            'C36 H48 B2 I N8 O2 S4 U'
_chemical_formula_weight         1139.61
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-04-10 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.35(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.492(3)
_cell_length_b                   12.195(4)
_cell_length_c                   22.050(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     5573(2)
_computing_cell_refinement       'CAD-4 software (Enraf Nonius, 1994)'
_computing_data_collection       'CAD-4 software (Enraf Nonius, 1994)'
_computing_data_reduction        'process-MolEN, (Fair,1990)'
_computing_molecular_graphics    'Mercury Macrae et al,2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.582
_diffrn_measured_fraction_theta_max 0.582
_diffrn_measurement_device_type  'CAD4-Enraf Nonius'
_diffrn_measurement_method       \w-2\q
_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  0.1065
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3041
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    3.649
_exptl_absorpt_correction_T_max  0.7117
_exptl_absorpt_correction_T_min  0.2181
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'psi-scan; (North,1968)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.280
_refine_diff_density_min         -4.105
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2858
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1650P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2408
_reflns_number_gt                2070
_reflns_number_total             2858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt01149d2.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
'Adding full bibliography for 7046238--7046244.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7046241
_platon_squeeze_void_probe_radius 1.20