Heavy-Metal π Complexes. 13. Trichloro(1,2,3-trimethylbenzene)bismuth(III)
Frank, Walter; Reiland, Vera; Acta Crystallographica Section C 54 (1998) 1626–1628; doi:10.1107/S0108270198008294

data_2007833
_publ_section_title
;
 Heavy-Metal \p Complexes. 13.
 Trichloro(1,2,3-trimethylbenzene)bismuth(III)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1626
_journal_page_last               1628
_journal_paper_doi               10.1107/S0108270198008294
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Bi Cl3 (C9 H12)]'
_chemical_formula_moiety         'C9 H12 Bi Cl3'
_chemical_formula_sum            'C9 H12 Bi Cl3'
_chemical_formula_weight         435.52
_chemical_name_systematic
;
Trichloro-1,2,3-trimethylbenzenebismuth(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.977(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7462(10)
_cell_length_b                   9.1967(5)
_cell_length_c                   11.4950(9)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.83
_cell_volume                     1221.46(17)
_computing_cell_refinement       'CELL (Stoe & Cie, 1996c)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1996b)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1996d)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area-detector measurements'
_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  0.0972
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6843
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    15.046
_exptl_absorpt_correction_T_max  0.0834
_exptl_absorpt_correction_T_min  0.0101
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Stoe & Cie, 1996a)'
_exptl_crystal_colour            clear_pale_yellow
_exptl_crystal_density_diffrn    2.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.709
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc
 w = {1 - exp [- 9.0(sin\q /\l)^2^]}/[\s ^2^(F~0~^2^) + (0.014 P)^2^]
 where P = Fo^2^ + 2Fc^2^/3
;
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                1862
_reflns_number_total             2131
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jz1297.cif
_cod_data_source_block           jz1297
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        1221.46(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007833