Bis[4-methyl-1-(4-nitrobenzyl)pyridinium] bis(1,2,5-thiadiazole-3,4-dithiolato)nickelate(II)
Ming-Guo Liu; Chun-Lin Ni; Acta Crystallographica Section E 62 (2006) m3039–m3041; doi:10.1107/S1600536806042760

data_2210919
_publ_section_title
;
 Bis[4-methyl-1-(4-nitrobenzyl)pyridinium]
 bis(1,2,5-thiadiazole-3,4-dithiolato)nickelate(II)
;
_journal_coeditor_code           CF2056
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3039
_journal_page_last               m3041
_journal_paper_doi               10.1107/S1600536806042760
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C13 H13 N2 O2)2 [Ni (C2 N2 S3)2]'
_chemical_formula_moiety         '2C13 H13 N2 O2 + , C4 N4 Ni S6 2-'
_chemical_formula_sum            'C30 H26 N8 Ni O4 S6'
_chemical_formula_weight         813.66
_chemical_name_systematic
;
Bis[4-methyl-1-(4-nitrobenzyl)pyridinium)]
bis(1,2,5-thiadiazole-3,4-dithiolato)nickelate(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                72.180(10)
_cell_angle_beta                 73.520(10)
_cell_angle_gamma                73.520(10)
_cell_formula_units_Z            1
_cell_length_a                   8.097(5)
_cell_length_b                   10.855(7)
_cell_length_c                   10.855(7)
_cell_measurement_reflns_used    660
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.80
_cell_measurement_theta_min      2.48
_cell_volume                     850.5(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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 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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.1409
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4214
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2927
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.000
_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^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                1607
_reflns_number_total             2927
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2056.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               2210919
_cod_database_fobs_code          2210919