Bis(dicyanamido-κ<i>N</i>)tetrakis(pyridazine-κ<i>N</i>)nickel(II)
Wöhlert, Susanne; Wriedt, Mario; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 68 (2012) m696–; doi:10.1107/S1600536812018363

data_2234546
_publ_section_title
;
 Bis(dicyanamido-\k<i>N</i>)tetrakis(pyridazine-\k<i>N</i>)nickel(II)
;
_journal_coeditor_code           BT5900
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m696
_journal_paper_doi               10.1107/S1600536812018363
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C2 N3)2 (C4 H4 N2)4]'
_chemical_formula_moiety         'C20 H16 N14 Ni'
_chemical_formula_sum            'C20 H16 N14 Ni'
_chemical_formula_weight         511.18
_chemical_name_systematic
;
Bis(dicyanamido-\k<i>N</i>)tetrakis(pyridazine-\k<i>N</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           SHELXL-97
_cell_angle_alpha                81.364(16)
_cell_angle_beta                 66.027(15)
_cell_angle_gamma                84.879(17)
_cell_formula_units_Z            1
_cell_length_a                   8.1796(12)
_cell_length_b                   8.4125(12)
_cell_length_c                   8.9643(11)
_cell_measurement_reflns_used    4159
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.45
_cell_volume                     556.97(15)
_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      170(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       'phi 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    0.0986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4159
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_correction_T_min  0.7831
_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    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             262
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.516
_refine_ls_extinction_coef       0.025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0348P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                1582
_reflns_number_total             2142
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5900.cif
_cod_data_source_block           I
_cod_original_cell_volume        556.97(13)
_cod_database_code               2234546
_cod_database_fobs_code          2234546