A novel dimeric zinc(II) complex: bis[μ-1,2-bis(1<i>H</i>-1,2,4-triazol-1-yl)ethane-κ^2^<i>N</i>^4^:<i>N</i>^4'^]bis[diisothiocyanatozinc(II)]
Yu-Mei Zhang; Yu-Ping Zhang; Bao-Long Li; Yong Zhang; Acta Crystallographica Section C 63 (2007) m120–m122; doi:10.1107/S0108270107005215

data_2015824
_publ_section_title
;A novel dimeric zinc(II) complex:
 bis[\m-1,2-bis(1<i>H</i>-1,2,4-triazol-1-yl)ethane-\k^2^<i>N</i>^4^:<i>N</i>^4'^]bis[diisothiocyanatozinc(II)]
;
_journal_coeditor_code           AV3065
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m120
_journal_page_last               m122
_journal_paper_doi               10.1107/S0108270107005215
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn2 (N C S)4 (C6 H8 N6)2]'
_chemical_formula_moiety         'C16 H16 N16 S4 Zn2'
_chemical_formula_sum            'C16 H16 N16 S4 Zn2'
_chemical_formula_weight         691.51
_chemical_name_systematic
;
bis[\m-1,2-bis(1H-1,2,4-triazol-1-yl)ethane-
\k^2^N^4^:N^4'^]bis[diisothiocyanatozinc(II)]
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                80.784(13)
_cell_angle_beta                 68.195(11)
_cell_angle_gamma                87.373(14)
_cell_formula_units_Z            1
_cell_length_a                   8.3859(14)
_cell_length_b                   8.7715(19)
_cell_length_c                   10.0402(10)
_cell_measurement_reflns_used    2682
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.4010
_cell_volume                     676.8(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6769
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.121
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0453P)^2^+0.3766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                2192
_reflns_number_total             2462
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3065.cif
_cod_data_source_block           I
_cod_database_code               2015824
_cod_database_fobs_code          2015824