Zinc(II) and cadmium(II) chloride complexes with 4,4'-bi-1,2,4-triazole
Govor, Evgen V.; Lysenko, Andrey B.; Domasevitch, Konstantin V.; Acta Crystallographica Section C 64 (2008) m201–m204; doi:10.1107/S0108270108008779

data_2016600
_publ_section_title
;
 Zinc(II) and cadmium(II) chloride complexes with
 4,4'-bi-1,2,4-triazole
;
_journal_coeditor_code           JZ3126
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m201
_journal_page_last               m204
_journal_paper_doi               10.1107/S0108270108008779
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn3 Cl6 (C4 H4 N6)2 (H2 O)4]'
_chemical_formula_moiety         'C8 H16 Cl6 N12 O4 Zn3'
_chemical_formula_sum            'C8 H16 Cl6 N12 O4 Zn3'
_chemical_formula_weight         753.14
_chemical_name_systematic
;
tetraaqua-2\k^4^O-di-\m~2~-4,4'-bi-1,2,4-triazole-
1:2\k^2^N^1^:N^1'^,2:3\k^2^N^1^:N^1'^-hexachlorido-1\k^3^Cl,3\k^3^Cl-
trizinc(II)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.903(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8300(5)
_cell_length_b                   14.6428(14)
_cell_length_c                   12.5650(9)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.78
_cell_volume                     1214.36(18)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Version 1.70.01; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation 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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10447
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.642
_exptl_absorpt_correction_T_max  0.5360
_exptl_absorpt_correction_T_min  0.4238
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.626
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2849
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0334P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                2157
_reflns_number_total             2849
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz3126.cif
_cod_data_source_block           I
_cod_original_cell_volume        1214.36(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016600
_cod_database_fobs_code          2016600