Bis(μ-3,5-dimethyl-4<i>H</i>-1,2,4-triazol-4-amine-κ^2^<i>N</i>^1^:<i>N</i>^2^)bis[bis(thiocyanato-κ<i>N</i>)zinc]–bis(3,5-dimethyl-4<i>H</i>-1,2,4-triazol-4-amine-κ<i>N</i>^1^)bis(thiocyanato-κ<i>N</i>)zinc (1/2)
Ge, Hai-Yan; Li, Bao-Long; Acta Crystallographica Section E 67 (2011) m1100–m1101; doi:10.1107/S1600536811027887

data_2231379
_publ_section_title
;
 Bis(\m-3,5-dimethyl-4<i>H</i>-1,2,4-triazol-4-amine-\k^2^<i>N</i>^1^:<i>N</i>^2^)bis[bis(thiocyanato-\k<i>N</i>)zinc]--bis(3,5-dimethyl-4<i>H</i>-1,2,4-triazol-4-amine-\k<i>N</i>^1^)bis(thiocyanato-\k<i>N</i>)zinc
 (1/2)
;
_journal_coeditor_code           ZQ2110
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1100
_journal_page_last               m1101
_journal_paper_doi               10.1107/S1600536811027887
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Zn2 (N C S)4 (C4 H8 N4)2], 2[Zn (N C S)2 (C4 H8 N4)2]'
_chemical_formula_moiety         'C12 H16 N12 S4 Zn2, 2(C10 H16 N10 S2 Zn)'
_chemical_formula_sum            'C32 H48 N32 S8 Zn4'
_chemical_formula_weight         1399.08
_chemical_name_systematic
;
Bis(\m-3,5-dimethyl-4<i>H</i>-1,2,4-triazol-4-amine-
\k^2^<i>N</i>^1^:<i>N</i>^2^)bis[bis(thiocyanato-\k<i>N</i>)zinc]--
bis(3,5-dimethyl-4<i>H</i>-1,2,4-triazol-4-amine-
\k<i>N</i>^1^)bis(thiocyanato-\k<i>N</i>)zinc (1/2)
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                92.560(9)
_cell_angle_beta                 95.926(2)
_cell_angle_gamma                115.427(6)
_cell_formula_units_Z            1
_cell_length_a                   8.7665(8)
_cell_length_b                   9.3100(5)
_cell_length_c                   20.661(3)
_cell_measurement_reflns_used    5140
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.05
_cell_volume                     1507.3(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_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      223(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14831
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5484
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+1.5778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                4550
_reflns_number_total             5484
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2110.cif
_cod_data_source_block           I
_cod_database_code               2231379
_cod_database_fobs_code          2231379