Multi-electron reduction of sulfur and carbon disulfide using binuclear uranium(iii) borohydride complexes
Arnold, Polly L.; Stevens, Charlotte J.; Bell, Nicola L.; Lord, Rianne M.; Goldberg, Jonathan M.; Nichol, Gary S.; Love, Jason B.; Chem. Sci. 8 (2017) 3609–; doi:10.1039/C7SC00382J

data_1545552
_publ_section_title
;
 Multi-electron reduction of sulfur and carbon disulfide using binuclear
 uranium(iii) borohydride complexes
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3609
_journal_paper_doi               10.1039/C7SC00382J
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C102 H122 B K N8 O4 U2, C4 H8 O'
_chemical_formula_sum            'C106 H130 B K N8 O5 U2'
_chemical_formula_weight         2122.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-16 deposited with the CCDC.
2017-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.6933(4)
_cell_length_b                   29.9161(4)
_cell_length_c                   10.86560(10)
_cell_measurement_reflns_used    34282
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      75.7560
_cell_measurement_theta_min      4.1610
_cell_volume                     9652.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    ORTEP
_computing_publication_material  MERCURY
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97, direct methods'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            159878
_diffrn_reflns_theta_full        76.93
_diffrn_reflns_theta_max         76.93
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    10.193
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.1356
_exptl_crystal_size_mid          0.0959
_exptl_crystal_size_min          0.0304
_refine_diff_density_max         2.445
_refine_diff_density_min         -2.112
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    RIDING
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         10302
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+53.4926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                8057
_reflns_number_total             10302
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7sc00382j2.cif
_cod_data_source_block           po4001_refinalized_2-K
_cod_depositor_comments
'Adding full bibliography for 1545549--1545553.cif.'
_cod_database_code               1545552