Poly[bis(acetonitrile-κ<i>N</i>)di-μ-thiocyanato-κ^2^<i>N</i>,<i>S</i>;κ^2^<i>S</i>,<i>N</i>-nickel(II)]
Wöhlert, Susanne; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 67 (2011) m309–; doi:10.1107/S1600536811004132

data_2229411
_publ_section_title
;
 Poly[bis(acetonitrile-\k<i>N</i>)di-\m-thiocyanato-\k^2^<i>N</i>,<i>S</i>;\k^2^<i>S</i>,<i>N</i>-nickel(II)]
;
_journal_coeditor_code           IM2264
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m309
_journal_paper_doi               10.1107/S1600536811004132
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (N C S)2 (C2 H3 N)2]'
_chemical_formula_moiety         'C6 H6 N4 Ni S2'
_chemical_formula_sum            'C6 H6 N4 Ni S2'
_chemical_formula_weight         256.98
_chemical_name_systematic
;
Poly[bis(acetonitrile-\k<i>N</i>)di-\m-thiocyanato-
\k^2^<i>N</i>,<i>S</i>;\k^2^<i>S</i>,<i>N</i>-nickel(II)]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0666(4)
_cell_length_b                   9.1215(3)
_cell_length_c                   12.0696(6)
_cell_measurement_reflns_used    11157
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.20
_cell_measurement_theta_min      2.80
_cell_volume                     998.17(7)
_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 <i>SHELXTL</i> (Sheldrick, 2008) and <i>DIAMOND</i> (Brandenburg,
1999)
;
_computing_publication_material  'XCIF in <i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11157
_diffrn_reflns_theta_full        29.20
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.318
_exptl_absorpt_correction_T_max  0.7715
_exptl_absorpt_correction_T_min  0.6833
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.276
_refine_ls_abs_structure_details 'Flack (1983), <b>1127 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   -0.003(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0221P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                2479
_reflns_number_total             2694
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2264.cif
_cod_data_source_block           I
_cod_database_code               2229411
_cod_database_fobs_code          2229411