Dichlorobis(1-{[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl}-1<i>H</i>-1,2,4-triazole-κ<i>N</i>^4^)zinc(II)
Xie, Xue-Qun; Yang, Chun-Long; Li, Qian-Jin; Luo, Jin-Xiang; Acta Crystallographica Section E 62 (2006) m3096–m3097; doi:10.1107/S1600536806042723

data_2211161
_publ_section_title
Dichlorobis(1-{[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl}-1<i>H</i>-1,2,4-triazole-\k<i>N</i>^4^)zinc(II)
_journal_coeditor_code           OB3027
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3096
_journal_page_last               m3097
_journal_paper_doi               10.1107/S1600536806042723
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn Cl2 (C12 H11 Cl2 N3 O2)2]'
_chemical_formula_moiety         'C24 H22 Cl6 N6 O4 Zn'
_chemical_formula_sum            'C24 H22 Cl6 N6 O4 Zn'
_chemical_formula_weight         736.55
_chemical_melting_point          459
_chemical_name_systematic
;
Dichlorobis{1-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-ylmethyl]-
1H-1,2,4-triazole-\kN^4^}zinc(II)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.958(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.662(4)
_cell_length_b                   5.5801(13)
_cell_length_c                   16.295(4)
_cell_measurement_reflns_used    1793
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.51
_cell_volume                     1470.3(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3983
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.606
_refine_ls_abs_structure_details 'Flack (1983), 1145 Friedel pairs'
_refine_ls_abs_structure_Flack   0.037(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2745
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0608P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                2461
_reflns_number_total             2745
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob3027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2211161
_cod_database_fobs_code          2211161