Synthesis and Structural Characterization of Heterobimetallic Bismuth Complexes with Main Group and Transition Metals
Nekoueishahraki, Bijan; Jana, Anukul; Roesky, Herbert W.; Mishra, Lallan; Stern, Daniel; Stalke, Dietmar; Organometallics 28 (2009) 5733–; doi:10.1021/om900623w

data_4070129
_publ_section_title
;
 Synthesis and Structural Characterization of Heterobimetallic Bismuth
 Complexes with Main Group and Transition Metals
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5733
_journal_paper_doi               10.1021/om900623w
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C36 H54 Bi Cl Hf N2 O Si2'
_chemical_formula_sum            'C36 H54 Bi Cl Hf N2 O Si2'
_chemical_formula_weight         1009.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 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                 108.1890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3404(14)
_cell_length_b                   10.3340(11)
_cell_length_c                   15.7596(18)
_cell_measurement_reflns_used    9164
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.679
_cell_measurement_theta_min      2.395
_cell_volume                     1909.3(4)
_computing_cell_refinement       'SAINT V7.46A (Bruker, 2008)'
_computing_data_collection       'APEX2 v2.2-0 (Bruker, 2008)'
_computing_data_reduction        'SAINT V7.46A (Bruker, 2008)'
_computing_molecular_graphics    'XSHELL v4.10 (Bruker, 2000)'
_computing_publication_material  'XSHELL v4.10 (Bruker, 2000)'
_computing_structure_refinement  'XL in SHELXTL v2008/2 (Sheldrick, 2008)'
_computing_structure_solution    'XS in SHELXTL v2008/2 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEX with D8-goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Quazar multilayer mirror optics'
_diffrn_radiation_source         'micro focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39941
_diffrn_reflns_theta_full        26.71
_diffrn_reflns_theta_max         26.71
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    7.481
_exptl_absorpt_correction_T_max  0.6775
_exptl_absorpt_correction_T_min  0.4697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/2 (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.122
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.041(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         8051
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0407P)^2^+2.0568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                7904
_reflns_number_total             8051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900623w_si_001.cif
_cod_data_source_block           VI
_cod_original_sg_symbol_Hall     P-2yac
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               4070129