Bis(cyanato-κ<i>N</i>)tetrakis(2,6-dimethylpyrazine-κ<i>N</i>^4^)nickel(II)
Wöhlert, Susanne; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 68 (2012) m970–; doi:10.1107/S1600536812027985

data_2235716
_publ_section_title
;
 Bis(cyanato-\k<i>N</i>)tetrakis(2,6-dimethylpyrazine-\k<i>N</i>^4^)nickel(II)
;
_journal_coeditor_code           ZL2488
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m970
_journal_paper_doi               10.1107/S1600536812027985
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (N C O)2 (C6 H8 N2)4]'
_chemical_formula_moiety         'C26 H32 N10 Ni O2'
_chemical_formula_sum            'C26 H32 N10 Ni O2'
_chemical_formula_weight         575.33
_chemical_name_systematic
;
Bis(cyanato-\k<i>N</i>)tetrakis(2,6-dimethylpyrazine-\k<i>N</i>^4^)nickel(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 133.148(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.932(2)
_cell_length_b                   8.4963(3)
_cell_length_c                   18.1748(13)
_cell_measurement_reflns_used    8293
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.65
_cell_volume                     2808.9(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2008)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2008)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2008)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2011)'
_computing_publication_material  'XCIF in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'omega scan'
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8293
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.9687
_exptl_absorpt_correction_T_min  0.8879
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0632P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                2516
_reflns_number_total             3341
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2488.cif
_cod_data_source_block           I
_cod_original_cell_volume        2808.9(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235716
_cod_database_fobs_code          2235716