Tuning the Oxidation State, Nuclearity, and Chemistry of Uranium Hydrides with Phenylsilane and Temperature: The Case of the Classic Uranium(III) Hydride Complex [(C5Me5)2U(μ-H)]2
Pagano, Justin K.; Dorhout, Jacquelyn M.; Czerwinski, Kenneth R.; Morris, David E.; Scott, Brian L.; Waterman, Rory; Kiplinger, Jaqueline L.; Organometallics 35 (2016) 617–; doi:10.1021/acs.organomet.6b00091

data_4088448
_publ_section_title
;
 Tuning the Oxidation State, Nuclearity, and Chemistry of Uranium Hydrides
 with Phenylsilane and Temperature: The Case of the Classic Uranium(III)
 Hydride Complex [(C5Me5)2U(\m-H)]2
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              617
_journal_paper_doi               10.1021/acs.organomet.6b00091
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C28 H42 U'
_chemical_formula_weight         616.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.1546(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0243(17)
_cell_length_b                   14.635(2)
_cell_length_c                   13.996(2)
_cell_measurement_reflns_used    103
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.620
_cell_measurement_theta_min      2.195
_cell_volume                     2456.5(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0215
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14126
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.621
_diffrn_reflns_theta_min         2.196
_exptl_absorpt_coefficient_mu    6.619
_exptl_absorpt_correction_T_max  0.6263
_exptl_absorpt_correction_T_min  0.2874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   0.626
_exptl_transmission_factor_min   0.287
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0219P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0447
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2262
_reflns_number_total             2990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00091_si_002.cif
_cod_data_source_block           apx2174
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2456.6(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4088448
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              25698
_shelx_hkl_checksum              25838