Dichloridobis(5-heptyl-1,3,4-thiadiazol-2-amine-κ<i>N</i>^3^)zinc(II)
Wang, Peng; Wan, Rong; Wang, Bin; Han, Feng; Wang, Yao; Acta Crystallographica Section E 65 (2009) m1086–; doi:10.1107/S1600536809032073

data_2223107
_publ_section_title
;
 Dichloridobis(5-heptyl-1,3,4-thiadiazol-2-amine-\k<i>N</i>^3^)zinc(II)
;
_journal_coeditor_code           HK2748
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1086
_journal_paper_doi               10.1107/S1600536809032073
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn Cl2 (C9 H17 N3 S)2]'
_chemical_formula_moiety         'C18 H34 Cl2 N6 S2 Zn'
_chemical_formula_sum            'C18 H34 Cl2 N6 S2 Zn'
_chemical_formula_weight         534.94
_chemical_melting_point          426
_chemical_name_systematic
;
Dichloridobis(5-heptyl-1,3,4-thiadiazol-2-amine-\k<i>N</i>^3^)zinc(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.150(17)
_cell_angle_beta                 77.83(2)
_cell_angle_gamma                88.81(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1750(16)
_cell_length_b                   11.663(2)
_cell_length_c                   14.666(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1307.0(5)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5096
_diffrn_reflns_theta_full        25.28
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  0.8793
_exptl_absorpt_correction_T_min  0.6929
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4734
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0618
_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^)+(0.1P)^2^+0.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                3303
_reflns_number_total             4734
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2748.cif
_cod_data_source_block           I
_cod_database_code               2223107
_cod_database_fobs_code          2223107