Synthesis of mono-, di-, and triaminobismuthanes and observation of C-C coupling of aromatic systems with bismuth(iii) chloride.
Hering-Junghans, Christian; Schulz, Axel; Thomas, Max; Villinger, Alexander; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6053–6059; doi:10.1039/c6dt00229c

data_7038481
_publ_section_title
;
 Synthesis of mono-, di-, and triaminobismuthanes and observation of C-C
 coupling of aromatic systems with bismuth(iii) chloride.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6053
_journal_page_last               6059
_journal_paper_doi               10.1039/c6dt00229c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C21 H38 Bi Cl2 N Si, 1.5(C7 H8)'
_chemical_formula_sum            'C31.5 H50 Bi Cl2 N Si'
_chemical_formula_weight         750.70
_chemical_name_systematic
;
 ?
;
_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
_audit_update_record
;
2016-01-15 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                93.750(2)
_cell_angle_beta                 101.264(2)
_cell_angle_gamma                105.923(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1770(5)
_cell_length_b                   10.7624(5)
_cell_length_c                   16.3280(7)
_cell_measurement_reflns_used    9448
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.148
_cell_measurement_theta_min      4.902
_cell_volume                     1673.17(14)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42741
_diffrn_reflns_theta_full        32.61
_diffrn_reflns_theta_max         32.61
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    5.484
_exptl_absorpt_correction_T_max  0.2992
_exptl_absorpt_correction_T_min  0.1225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.249
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         12066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0209
_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^)+(0.0205P)^2^+0.6480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0485
_reflns_number_gt                10988
_reflns_number_total             12066
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6dt00229c2.cif
_cod_data_source_block           av303
_cod_depositor_comments
'Adding full bibliography for 7038481--7038499.cif.'
_cod_original_cell_volume        1673.16(13)
_cod_original_formula_sum        'C31.50 H50 Bi Cl2 N Si'
_cod_database_code               7038481