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_7038482
_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         'C42 H76 N2 Si2'
_chemical_formula_sum            'C42 H76 N2 Si2'
_chemical_formula_weight         665.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90.00
_cell_angle_beta                 94.693(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   28.762(3)
_cell_length_c                   14.6355(11)
_cell_measurement_reflns_used    6026
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      49.498
_cell_measurement_theta_min      5.813
_cell_volume                     4323.2(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0605
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36515
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_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9967
_exptl_absorpt_correction_T_min  0.9377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.433
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         9406
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_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+1.3796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                5337
_reflns_number_total             9406
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6dt00229c2.cif
_cod_data_source_block           av303b
_cod_depositor_comments
'Adding full bibliography for 7038481--7038499.cif.'
_cod_original_cell_volume        4323.2(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7038482