<i>catena</i>-Poly[[bis(pyridine-κ<i>N</i>)nickel(II)]-di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]
Neumann, Tristan; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 70 (2014) m196–; doi:10.1107/S1600536814009611

data_2239538
_publ_section_title
;
 <i>catena</i>-Poly[[bis(pyridine-\k<i>N</i>)nickel(II)]-di-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>]
;
_journal_coeditor_code           FK2081
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m196
_journal_paper_doi               10.1107/S1600536814009611
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ni (N C S)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C12 H10 N4 Ni S2'
_chemical_formula_sum            'C12 H10 N4 Ni S2'
_chemical_formula_weight         333.07
_chemical_name_systematic
<i>catena</i>-Poly[[bis(pyridine-\k<i>N</i>)nickel(II)]-di-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>]
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.675(5)
_cell_angle_beta                 96.460(4)
_cell_angle_gamma                114.753(4)
_cell_formula_units_Z            3
_cell_length_a                   8.4913(5)
_cell_length_b                   8.6808(5)
_cell_length_c                   15.3608(9)
_cell_measurement_reflns_used    15654
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.6
_cell_volume                     1016.17(11)
_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, 2012)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       'omega scans'
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15116
_diffrn_reflns_theta_full        27.33
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         1.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.729
_exptl_absorpt_correction_T_max  0.7750
_exptl_absorpt_correction_T_min  0.5941
_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    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.606
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0561P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                3361
_reflns_number_total             4557
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fk2081sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1016.17(10)
_cod_database_code               2239538
_cod_database_fobs_code          2239538