The inverse trans influence in a family of pentavalent uranium complexes.
Lewis, Andrew J.; Mullane, Kimberly C.; Nakamaru-Ogiso, Eiko; Carroll, Patrick J.; Schelter, Eric J.; Inorganic chemistry 53 (2014) 6944–6953; doi:10.1021/ic500833s

data_4338771
_publ_section_title
;
 The inverse trans influence in a family of pentavalent uranium complexes.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6944
_journal_page_last               6953
_journal_paper_doi               10.1021/ic500833s
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C38 H68 N3 O2 Si6 U'
_chemical_formula_weight         1005.52
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.293(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.051(2)
_cell_length_b                   11.9471(9)
_cell_length_c                   18.0215(13)
_cell_measurement_temperature    143(1)
_cell_volume                     4633.4(6)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47574
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    3.692
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.639
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5358
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+22.6179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                4312
_reflns_number_total             5358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500833s_si_002.cif
_cod_data_source_block           1-ONap
_cod_depositor_comments
'Adding full bibliography for 4338771--4338772.cif.'
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_database_code               4338771