<i>N</i>-(4-Bromobenzyl)-4-cyanopyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III) acetone solvate
Shuang-Quan Zang; Yang Su; Ruo-Jie Tao; Acta Crystallographica Section E 62 (2006) m1004–m1005; doi:10.1107/S1600536806012207

data_2209000
_publ_section_title
;
 <i>N</i>-(4-Bromobenzyl)-4-cyanopyridinium
 bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III) acetone
 solvate
;
_journal_coeditor_code           SJ2035
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1004
_journal_page_last               m1005
_journal_paper_doi               10.1107/S1600536806012207
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C13 H10 Br N2) [Ni (C3 S5)2], C3 H6 O'
_chemical_formula_moiety         'C13 H10 Br N2 +, C6 Ni S10 -, C3 H6 O'
_chemical_formula_sum            'C22 H16 Br N2 Ni O S10'
_chemical_formula_weight         783.66
_chemical_name_systematic
;
N-(4-Bromobenzyl)-4-cyanopyridinium
bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III) acetone solvate
;
_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
_cell_angle_alpha                98.265(5)
_cell_angle_beta                 92.767(4)
_cell_angle_gamma                95.821(5)
_cell_formula_units_Z            2
_cell_length_a                   9.197(2)
_cell_length_b                   10.601(3)
_cell_length_c                   15.714(4)
_cell_measurement_reflns_used    804
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      2.52
_cell_volume                     1505.3(7)
_computing_cell_refinement       'SAINT  (Bruker, 2000)'
_computing_data_collection       'SMART  (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7546
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.687
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             786.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.487
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5213
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0551
_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^)+(0.02P)^2^+0.04P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                2680
_reflns_number_total             5213
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2035.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               2209000
_cod_database_fobs_code          2209000