(2-{[1-(Pyridin-2-yl)ethylidene]aminomethyl}pyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')bis(thiocyanato-κ<i>N</i>)zinc
Wang, Chen-Yi; Li, Jing-Fen; Wu, Xiang; Tu, Hai-Yu; Zhu, Pei-Fei; Acta Crystallographica Section E 67 (2011) m1616–; doi:10.1107/S1600536811043984

data_2232261
_publ_section_title
;
 (2-{[1-(Pyridin-2-yl)ethylidene]aminomethyl}pyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')bis(thiocyanato-\k<i>N</i>)zinc
;
_journal_coeditor_code           HB6391
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1616
_journal_paper_doi               10.1107/S1600536811043984
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (N C S)2 (C13 H13 N3)]'
_chemical_formula_moiety         'C15 H13 N5 S2 Zn'
_chemical_formula_sum            'C15 H13 N5 S2 Zn'
_chemical_formula_weight         392.79
_chemical_name_systematic
;
(2-{[1-(Pyridin-2-yl)ethylidene]aminomethyl}pyridine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')bis(thiocyanato-\k<i>N</i>)zinc
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.945(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.272(3)
_cell_length_b                   8.633(3)
_cell_length_c                   15.338(3)
_cell_measurement_reflns_used    1062
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.6
_cell_volume                     1764.9(8)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w 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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3113
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.632
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max_lt       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^)+(0.0552P)^2^+0.5867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                1395
_reflns_number_total             1838
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6391.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232261
_cod_database_fobs_code          2232261