Tetrakis(pyridazine-κ<i>N</i>)bis(selenocyanato-κ<i>N</i>)nickel(II) pyridazine disolvate
Wöhlert, Susanne; Wriedt, Mario; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 68 (2012) m969–; doi:10.1107/S1600536812028036

data_2235661
_publ_section_title
;
 Tetrakis(pyridazine-\k<i>N</i>)bis(selenocyanato-\k<i>N</i>)nickel(II)
 pyridazine disolvate
;
_journal_coeditor_code           VN2044
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m969
_journal_paper_doi               10.1107/S1600536812028036
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (N C Se)2 (C4 H4 N2)4], 2C4 H4 N2'
_chemical_formula_moiety         'C18 H16 N10 Ni Se2, 2(C4 H4 N2)'
_chemical_formula_sum            'C26 H24 N14 Ni Se2'
_chemical_formula_weight         749.22
_chemical_name_systematic
;
Tetrakis(pyridazine-\k<i>N</i>)bis(selenocyanato-\k<i>N</i>)nickel(II)
pyridazine disolvate
;
_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           SHELXL-97
_cell_angle_alpha                62.324(9)
_cell_angle_beta                 88.427(10)
_cell_angle_gamma                88.512(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2923(15)
_cell_length_b                   12.0868(14)
_cell_length_c                   12.8220(15)
_cell_measurement_reflns_used    15038
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      1.79
_cell_volume                     1549.1(4)
_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
'<i>SHELXTL</i> (Sheldrick, 2008) and <i>DIAMOND</i> (Brandenburg, 2011)'
_computing_publication_material
'XCIF in SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15038
_diffrn_reflns_theta_full        26.78
_diffrn_reflns_theta_max         26.78
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.018
_exptl_absorpt_correction_T_max  0.5718
_exptl_absorpt_correction_T_min  0.2430
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2008)'
_exptl_crystal_colour            ' purple '
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.2534
_exptl_crystal_size_mid          0.1394
_exptl_crystal_size_min          0.0945
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                4010
_reflns_number_total             6534
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2044.cif
_cod_data_source_block           I
_cod_original_cell_volume        1549.1(3)
_cod_database_code               2235661
_cod_database_fobs_code          2235661