Uranium(IV) Halide (F(-), Cl(-), Br(-), and I(-)) Monoarene Complexes.
Halter, Dominik P.; La Pierre, Henry S.; Heinemann, Frank W.; Meyer, Karsten; Inorganic chemistry 53 (2014) 8418–8424; doi:10.1021/ic501011p

data_4340617
_publ_section_title
;
 Uranium(IV) Halide (F(-), Cl(-), Br(-), and I(-)) Monoarene Complexes.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8418
_journal_page_last               8424
_journal_paper_doi               10.1021/ic501011p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C67 H83 I O4 U, 0.5(C5 H12)'
_chemical_formula_sum            'C69.5 H89 I O4 U'
_chemical_formula_weight         1353.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.789(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.413(2)
_cell_length_b                   19.496(4)
_cell_length_c                   27.156(5)
_cell_measurement_reflns_used    5461
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      2.52
_cell_volume                     5915.0(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_sigmaI/netI    0.1099
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            46314
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    3.315
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2732
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.908
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         13017
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0285P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                8328
_reflns_number_total             13017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501011p_si_002.cif
_cod_data_source_block           dh1302
_cod_depositor_comments
'Adding full bibliography for 4340613--4340617.cif.'
_cod_original_cell_volume        5915(2)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C69.50 H89 I O4 U'
_cod_database_code               4340617