Bis{1-methyl-5-[3-(1-methyl-1<i>H</i>-tetrazolo[5,1-<i>a</i>]isoindol-5-yl)allylidene]-5<i>H</i>-tetrazolo[5,1-<i>a</i>]isoindol-1-ium} tetracyanonickelate(II)
Zoya V. Voitenko; Tatyana V. Yegorova; Igor V. Zatovsky; J. Jaud; J. G. Wolf; Acta Crystallographica Section E 62 (2006) m103–m105; doi:10.1107/S1600536805039656

data_2207900
_publ_section_title
;Bis{1-methyl-5-[3-(1-methyl-1<i>H</i>-tetrazolo[5,1-<i>a</i>]isoindol-5-yl)allylidene]-5<i>H</i>-tetrazolo[5,1-<i>a</i>]isoindol-1-ium}
 tetracyanonickelate(II)
;
_journal_coeditor_code           SU6242
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m103
_journal_page_last               m105
_journal_paper_doi               10.1107/S1600536805039656
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C21 H17 N8)2 [Ni (C N)4]'
_chemical_formula_moiety         '2C21 H17 N8 +, C4 N4 Ni 2-'
_chemical_formula_sum            'C46 H34 N20 Ni'
_chemical_formula_weight         925.61
_chemical_name_systematic
;
Bis(1-methyl-5-[3-(1-methyl-1H-tetrazolo[5,1-a]isoindol-5-yl)allylidene]-5H-
tetrazolo[5,1-a]isoindol-1-ium) tetracyanonickel(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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.296(2)
_cell_length_b                   7.5708(7)
_cell_length_c                   18.537(3)
_cell_measurement_reflns_used    4688
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      0
_cell_volume                     2065.6(6)
_computing_cell_refinement       'Please provide'
_computing_data_collection       'Please provide'
_computing_data_reduction        'Please provide'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f or \w?, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18746
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         6.06
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.9008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sortav (Blessing, 1995)
;
_exptl_crystal_colour            black-green
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.727
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.327
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.327
_refine_ls_R_factor_gt           0.0974
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+6.0123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                3172
_reflns_number_total             4672
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6242.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C46 H34 N20 Ni1'
_cod_database_code               2207900
_cod_database_fobs_code          2207900