Bis[1-(4-bromobenzyl)-3-methylpyrazinium] bis(1,2-dicyanoethene-1,2-dithiolato-κ^3^<i>S</i>,<i>S</i>')nickelate(II)
Ni, Chun-Lin; Liu, Ming-Guo; Acta Crystallographica Section E 62 (2006) m767–m769; doi:10.1107/S1600536806008373

data_2208494
_publ_section_title
;
 Bis[1-(4-bromobenzyl)-3-methylpyrazinium]
 bis(1,2-dicyanoethene-1,2-dithiolato-\k^3^<i>S</i>,<i>S</i>')nickelate(II)
;
_journal_coeditor_code           BH2003
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m767
_journal_page_last               m769
_journal_paper_doi               10.1107/S1600536806008373
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C12 H12 Br N2)2 [Ni (C4 N2 S2)2]'
_chemical_formula_moiety         '2C12 H12 Br N2 + , C8 N4 Ni S4 2-'
_chemical_formula_sum            'C32 H24 Br2 N8 Ni S4'
_chemical_formula_weight         867.36
_chemical_name_systematic
;
Bis[1-(4-bromobenzyl)-3-methylpyrazinium]
bis(1,2-dicyanoethene-1,2-dithiolato-\k^3^S,S')nickelate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.692(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.182(2)
_cell_length_b                   15.944(4)
_cell_length_c                   15.384(4)
_cell_measurement_reflns_used    908
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.88
_cell_volume                     1755.7(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8550
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.103
_exptl_absorpt_correction_T_max  0.628
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.816
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0649P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                2162
_reflns_number_total             3085
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2003.cif
_cod_data_source_block           I
_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2208494
_cod_database_fobs_code          2208494