Molecular Assemblies Based on Cp*BiX2Units (X = Cl, Br, I): An Experimental and Computational Study
Monakhov, Kirill Yu.; Zessin, Thomas; Linti, Gerald; Organometallics 30 (2011) 2844–; doi:10.1021/om200169d

data_4064555
_publ_section_title
;
 Molecular Assemblies Based on Cp*BiX2Units (X = Cl, Br, I): An
 Experimental and Computational Study
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2844
_journal_paper_doi               10.1021/om200169d
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C53 H82 Bi6 Br13 Cl6'
_chemical_formula_weight         3224.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.71(3)
_cell_angle_beta                 76.26(3)
_cell_angle_gamma                88.72(3)
_cell_formula_units_Z            2
_cell_length_a                   14.844(3)
_cell_length_b                   14.935(3)
_cell_length_c                   22.894(5)
_cell_measurement_temperature    200(2)
_cell_volume                     4774.1(19)
_computing_cell_refinement       STOE
_computing_data_collection       STOE
_computing_data_reduction        STOE
_computing_molecular_graphics    Diamond
_computing_publication_material  SHElXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'STOE IPDSI'
_diffrn_measurement_method       'image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1376
_diffrn_reflns_av_sigmaI/netI    0.2020
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            57237
_diffrn_reflns_theta_full        30.46
_diffrn_reflns_theta_max         30.46
_diffrn_reflns_theta_min         2.52
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    16.653
_exptl_absorpt_correction_T_max  0.2776
_exptl_absorpt_correction_T_min  0.0908
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2910
_exptl_crystal_recrystallization_method 'from dichloromethane'
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.074
_refine_diff_density_max         3.892
_refine_diff_density_min         -3.448
_refine_diff_density_rms         0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         26323
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                12300
_reflns_number_total             26323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200169d_si_001.cif
_cod_data_source_block           km38a_comp_3
_cod_original_cell_volume        4774.2(17)
_cod_database_code               4064555