Bis[2-(1-methyl-1<i>H</i>-imidazol-2-yl-3-iosulfanyl)-6-(1-methyl-1<i>H</i>-imidazol-2-ylsulfanyl)pyridine] tetrachloroferrate tetrafluoroborate
Lewis, Gareth R.; Hubberstey, Peter; Sampson, Claire L.; Acta Crystallographica Section E 58 (2002) m331–m333; doi:10.1107/S1600536802010140

data_2201259
_publ_section_title
;Bis[2-(1-methyl-1<i>H</i>-imidazol-2-yl-3-iosulfanyl)-6-(1-methyl-1<i>H</i>-imidazol-2-ylsulfanyl)pyridine]
 tetrachloroferrate tetrafluoroborate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m331
_journal_page_last               m333
_journal_paper_doi               10.1107/S1600536802010140
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         '2C13 H14 N5 S2 1+, Fe Cl4 1-, B F4 1-'
_chemical_formula_sum            'C26 H28 B Cl4 F4 Fe N10 S4'
_chemical_formula_weight         893.28
_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                82.51(2)
_cell_angle_beta                 82.04(3)
_cell_angle_gamma                82.82(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0531(10)
_cell_length_b                   13.2213(14)
_cell_length_c                   16.0249(18)
_cell_measurement_reflns_used    391
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      1.94
_cell_volume                     1872.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT and SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.1471
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10005
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_correction_T_min  0.6925
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SAINT; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Laths
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         8426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0259P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                4004
_reflns_number_total             8426
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6147.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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_database_code               2201259
_cod_database_fobs_code          2201259