Solid-State Structures of Trialkylbismuthines BiR3(R = Me,i-Pr)
Schulz, Stephan; Kuczkowski, Andreas; Bläser, Dieter; Wölper, Christoph; Jansen, Georg; Haack, Rebekka; Organometallics 32 (2013) 5445–; doi:10.1021/om400730r

data_4081633
_publ_contact_author
;
         Prof. Dr. Schulz, Stephan
         Fachbereich Chemie der
         Universit\"at Duisburg-Essen
         Campus Essen, Universit\"atsstr. 7
         D-45141 Essen, Germany
;
_publ_section_title
;
 Solid-State Structures of Trialkylbismuthines BiR3(R = Me,i-Pr)
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5445
_journal_paper_doi               10.1021/om400730r
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C3 H9 Bi'
_chemical_formula_sum            'C3 H9 Bi'
_chemical_formula_weight         254.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                104.024(9)
_cell_angle_beta                 97.321(13)
_cell_angle_gamma                116.864(9)
_cell_formula_units_Z            2
_cell_length_a                   6.1115(8)
_cell_length_b                   6.6003(8)
_cell_length_c                   8.7623(9)
_cell_measurement_reflns_used    2865
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      2.50
_cell_volume                     294.22(7)
_computing_cell_refinement       'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_data_collection       'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_data_reduction        'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_solution    'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.712
_diffrn_measured_fraction_theta_max 0.712
_diffrn_measurement_device_type
; 
 Siemens SMART three axis goniometer with APEX II area detector system
;
_diffrn_measurement_method
;
 Data collection strategy APEX 2 / COSMO
 with chi = 0 deg, phi +/- 10 deg
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1447
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4429
_diffrn_reflns_theta_full        30.89
_diffrn_reflns_theta_max         30.89
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    29.801
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 TWINABS - Bruker AXS scaling for twinned crystals - Version 2008/4
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.809
_refine_diff_density_min         -5.269
_refine_diff_density_rms         0.586
_refine_ls_extinction_coef       0.083(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0657
_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^)+(0.1102P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                1159
_reflns_number_total             1324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400730r_si_002.cif
_cod_data_source_block           bi_me3
_cod_original_cell_volume        294.22(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081633