Bis[2-(4-bromobenzyl)isoquinolinium] bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickel(II)
Ai-Qun Zhou; Jia-Rong Zhou; Chun-Lin Ni; Acta Crystallographica Section E 63 (2007) m2980–m2980; doi:10.1107/S1600536807055821

data_2216780
_publ_section_title
;
 Bis[2-(4-bromobenzyl)isoquinolinium]
 bis(1,2-dicyanoethene-1,2-dithiolato-\k^2^<i>S</i>,<i>S</i>')nickel(II)
;
_journal_coeditor_code           SJ2407
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2980
_journal_page_last               m2980
_journal_paper_doi               10.1107/S1600536807055821
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C16 H13 Br N)2 [Ni (C4 N2 S2)2]'
_chemical_formula_moiety         '2(C16 H13 Br N +), C8 N4 Ni S4 2-'
_chemical_formula_sum            'C40 H26 Br2 N6 Ni S4'
_chemical_formula_weight         937.44
_chemical_name_systematic
;
Bis[2-(4-bromobenzyl)isoquinolinium]
bis(1,2-dicyanoethene-1,2-dithiolato-\k^2^<i>S</i>,<i>S</i>')nickel(II)
;
_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           SHELXL2000
_cell_angle_alpha                110.776(7)
_cell_angle_beta                 101.261(6)
_cell_angle_gamma                97.880(7)
_cell_formula_units_Z            2
_cell_length_a                   11.320(4)
_cell_length_b                   13.354(5)
_cell_length_c                   14.754(5)
_cell_measurement_reflns_used    698
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.394
_cell_measurement_theta_min      2.787
_cell_volume                     1992.7(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0852
_diffrn_reflns_av_sigmaI/netI    0.1119
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9888
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.739
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.683
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                3408
_reflns_number_total             6871
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2407.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_original_cell_volume        1992.8(12)
_cod_database_code               2216780
_cod_database_fobs_code          2216780