Crystal structure of bis[4-(4-chlorobenzyl)pyridine-κ<i>N</i>]bis(thiocyanato-κ<i>N</i>)zinc
Werner, Julia; Neumann, Tristan; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 70 (2014) m355–m356; doi:10.1107/S160053681402039X

data_2240024
_publ_section_title
;
 Crystal structure of
 bis[4-(4-chlorobenzyl)pyridine-\k<i>N</i>]bis(thiocyanato-\k<i>N</i>)zinc
;
_journal_coeditor_code           WM5054
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m355
_journal_page_last               m356
_journal_paper_doi               10.1107/S160053681402039X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Zn (N C S)2 (C12 H10 Cl N)2]'
_chemical_formula_moiety         'C26 H20 Cl2 N4 S2 Zn'
_chemical_formula_sum            'C26 H20 Cl2 N4 S2 Zn'
_chemical_formula_weight         588.85
_chemical_name_systematic
;
Bis[4-(4-chlorobenzyl)pyridine-\k<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                 98.867(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.094(3)
_cell_length_b                   4.9911(3)
_cell_length_c                   18.312(2)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.42
_cell_volume                     2627.3(4)
_computing_cell_refinement       'X-AREA (Stoe, 2008)'
_computing_data_collection       'X-AREA (Stoe, 2008)'
_computing_data_reduction        'X-AREA (Stoe, 2008)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and <i>DIAMOND</i> (Brandenburg,
2011)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       '\w 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  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8309
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  0.9063
_exptl_absorpt_correction_T_min  0.8786
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(<i>X-SHAPE</i> and <i>X-RED32</i>; Stoe, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+3.8490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                1773
_reflns_number_total             2570
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5054sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240024
_cod_database_fobs_code          2240024