A Semiconductive Coordination Network Based on 2,3,6,7,10,11-Hexakis(methylthio)triphenylene and BiCl3
Xu, Zhengtao; Li, Kunhao; Fettinger, James C.; Li, Jing; King, Michael M.; Crystal Growth & Design 5 (2005) 423–; doi:10.1021/cg049817k

data_4505024
_publ_section_title
;
 A Semiconductive Coordination Network Based on
 2,3,6,7,10,11-Hexakis(methylthio)triphenylene and BiCl3
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              423
_journal_paper_doi               10.1021/cg049817k
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C48 H48 Bi2 Cl6 S12'
_chemical_formula_weight         1640.24
_chemical_name_common
'2,3,6,7,10,11-Hexakis(methylthio)triphenylene bismuth trichloride'
_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                107.7630(10)
_cell_angle_beta                 98.7300(10)
_cell_angle_gamma                97.0200(10)
_cell_formula_units_Z            1
_cell_length_a                   7.7535(3)
_cell_length_b                   13.8362(5)
_cell_length_c                   14.0188(5)
_cell_measurement_temperature    173(2)
_cell_volume                     1392.76(9)
_computing_structure_refinement  'shelxl-97 (sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22425
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    7.082
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.1166
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.800
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(fo^2^)+(0.0192p)^2^+1.4844p] where p=(fo^2^+2fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                5940
_reflns_number_total             6370
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            cg049817ksi20040608_040335.cif
_cod_data_source_block           1&#x00B7;BiCl3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_structure_factor_coef' value 'fsqd' changed to 'Fsqd'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_adp_type' value 'uani' changed to 'Uani'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (34
times).

'_atom_site_adp_type' value 'uiso' changed to 'Uiso'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'c48 h48 bi2 cl6 s12'
_cod_database_code               4505024