Bis(2,3,5,6-tetra-2-pyridylpyrazine-κ^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)nickel(II) dithiocyanate dihydrate
De la Pinta, Noelia; Fidalgo, M. Luz; Ezpeleta, José M.; Cortés, Roberto; Madariaga, Gotzon; Acta Crystallographica Section E 67 (2011) m129–m130; doi:10.1107/S1600536810053419

data_2228711
_publ_section_title
;
 Bis(2,3,5,6-tetra-2-pyridylpyrazine-\k^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)nickel(II)
 dithiocyanate dihydrate
;
_journal_coeditor_code           FJ2379
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m129
_journal_page_last               m130
_journal_paper_doi               10.1107/S1600536810053419
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C24 H16 N6)2] (N C S)2, 2H2 O'
_chemical_formula_moiety         'C48 H32 N12 Ni 2+, 2(C N S -), 2(H2 O)'
_chemical_formula_sum            'C50 H36 N14 Ni O2 S2'
_chemical_formula_weight         987.76
_chemical_name_systematic
;
Bis(2,3,5,6-tetra-2-pyridylpyrazine-
\k^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)nickel(II) dithiocyanate dihydrate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.161(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9091(4)
_cell_length_b                   13.6851(2)
_cell_length_c                   19.4650(4)
_cell_measurement_reflns_used    9376
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.1513
_cell_measurement_theta_min      2.9709
_cell_volume                     4582.12(16)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire2 window'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23806
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         32.21
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.3513
_exptl_crystal_size_mid          0.2637
_exptl_crystal_size_min          0.2100
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         7385
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                4946
_reflns_number_total             7385
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            fj2379.cif
_cod_data_source_block           I
_cod_original_cell_volume        4582.11(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228711
_cod_database_fobs_code          2228711