Reactions of Aromatic Heterocycles with Uranium Alkyl Complexes
Selma Duhović; Marisa J. Monreal; Paula L. Diaconescu; Inorganic Chemistry 49 (2010) 7165–7169; doi:10.1021/ic1009835

data_4316174
_publ_section_title
;
 Reactions of Aromatic Heterocycles with Uranium Alkyl Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7165
_journal_page_last               7169
_journal_paper_doi               10.1021/ic1009835
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C42 H56 Fe N4 S Si2 U'
_chemical_formula_sum            'C42 H56 Fe N4 S Si2 U'
_chemical_formula_weight         999.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.8400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.049(2)
_cell_length_b                   17.1069(16)
_cell_length_c                   22.439(2)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      3.84
_cell_volume                     8322.5(13)
_computing_cell_refinement       'Bruker APEX11'
_computing_data_collection       'Bruker APEX11'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41143
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.77
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    4.377
_exptl_absorpt_correction_T_max  0.9176
_exptl_absorpt_correction_T_min  0.7492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.999
_refine_diff_density_min         -2.612
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         12252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+51.9440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                9466
_reflns_number_total             12252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1009835_si_003_3.cif
_cod_data_source_block           8pic-btz
_cod_original_cell_volume        8322.7(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4316174