Organobismuth(III) Dihalides with T-Shaped Geometry Stabilized by Intramolecular N→Bi Interactions and Related Diorganobismuth(III) Halides
Soran, Albert P.; Silvestru, Cristian; Breunig, Hans J.; Balázs, Gabor; Green, Jennifer C.; Organometallics 26 (2007) 1196–; doi:10.1021/om0611608

data_4072955
_publ_section_title
;
 Organobismuth(III) Dihalides with T-Shaped Geometry Stabilized by
 Intramolecular N\\rightarrow Bi Interactions and Related
 Diorganobismuth(III) Halides
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1196
_journal_paper_doi               10.1021/om0611608
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C12 H19 Bi Cl2 N2'
_chemical_formula_sum            'C12 H19 Bi Cl2 N2'
_chemical_formula_weight         471.17
_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                66.9920(10)
_cell_angle_beta                 75.1250(10)
_cell_angle_gamma                81.9120(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2936(7)
_cell_length_b                   10.2996(8)
_cell_length_c                   10.3432(8)
_cell_measurement_reflns_used    3402
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.20
_cell_volume                     785.18(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6764
_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    11.550
_exptl_absorpt_correction_T_max  0.125
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.965
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0516
_reflns_number_gt                3258
_reflns_number_total             3496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0611608si20061220_064232.cif
_cod_data_source_block           CCDC_619307
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4072955