Poly[μ-cyano-μ-pyrazine-nickel(I)]
Liu, Ying; Dou, Jian-Min; Wang, Da-Qi; Zhang, Xian-Xi; Zhou, Lei; Acta Crystallographica Section E 62 (2006) m2159–m2161; doi:10.1107/S1600536806030595

data_2210405
_publ_section_title
;
 Poly[\m-cyano-\m-pyrazine-nickel(I)]
;
_journal_coeditor_code           WM2035
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2159
_journal_page_last               m2161
_journal_paper_doi               10.1107/S1600536806030595
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C N) (C4 H4 N2)]'
_chemical_formula_moiety         'C5 H4 N3 Ni'
_chemical_formula_sum            'C5 H4 N3 Ni'
_chemical_formula_weight         164.82
_chemical_name_systematic
;
Poly[\m-cyano-\m-pyrazine-nickel(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 90.908(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.193(3)
_cell_length_b                   9.152(4)
_cell_length_c                   11.167(5)
_cell_measurement_reflns_used    1110
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.88
_cell_volume                     632.8(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3130
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.964
_exptl_absorpt_correction_T_max  0.5886
_exptl_absorpt_correction_T_min  0.5886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1110
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0520P)^2^+1.4011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                803
_reflns_number_total             1110
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2035.cif
_cod_data_source_block           I
_cod_original_cell_volume        632.9(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210405
_cod_database_fobs_code          2210405