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_4070125
_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         'C46 H68 Al Bi N4 O Si2'
_chemical_formula_sum            'C46 H68 Al Bi N4 O Si2'
_chemical_formula_weight         985.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.324(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.529(7)
_cell_length_b                   10.1601(17)
_cell_length_c                   21.967(4)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.644
_cell_measurement_theta_min      2.209
_cell_volume                     9492(3)
_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 v4.01 (Bruker, 2000)'
_computing_publication_material  'XSHELL v4.01 (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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEX2 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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            192453
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    3.821
_exptl_absorpt_correction_T_max  0.6301
_exptl_absorpt_correction_T_min  0.4985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/2 (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.298
_refine_diff_density_min         -2.543
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1184
_refine_ls_number_reflns         18633
_refine_ls_number_restraints     1480
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+36.0624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                17950
_reflns_number_total             18633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900623w_si_001.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4070125