Crystal structure of 5-bromo-1-hydroxy-2(1H)pyridinethionedibismuth(III) — dimethylformamid (1:1), Bi2(C5H3BrNOS)6 · C3H7NO
De-Zhong Niu; Lin Yao; De-Liang Ma; Hao Ding; Rui Sun; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 277–; doi:

data_8102650
_publ_section_title
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 Crystal structure of
 5-bromo-1-hydroxy-2(1H)pyridinethionedibismuth(III) ---
 dimethylformamid (1:1), Bi2(C5H3BrNOS)6 &#x00B7; C3H7NO
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              277
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C33 H25 Bi2 Br6 N7 O7 S6'
_chemical_formula_weight         1721.38
_chemical_name_systematic
; 
Bi~2~(5-Br-PT)~6~?DMF 
[Br-HPT = bromine substituted 1-hydroxy-2(1H)-pyridinethione]
;
_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                94.4340(10)
_cell_angle_beta                 114.215(2)
_cell_angle_gamma                107.841(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4841(11)
_cell_length_b                   13.6309(12)
_cell_length_c                   15.2493(14)
_cell_measurement_temperature    298(2)
_cell_volume                     2365.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12467
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    12.812
_exptl_absorpt_correction_T_max  0.2671
_exptl_absorpt_correction_T_min  0.1566
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.536
_refine_diff_density_min         -2.538
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0664
_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^)+(0.1153P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1942
_reflns_number_gt                4785
_reflns_number_total             8200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2897.cff
_cod_data_source_block           091213g
_cod_depositor_comments
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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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'p-1 (2)'
_cod_database_code               8102650