Bis{1-[(1<i>H</i>-benzotriazol-1-yl)methyl]-2-methyl-1<i>H</i>-imdazole-κ<i>N</i>^3^}dichloridozinc
Yang, Haiyan; Li, Yinghua; Acta Crystallographica Section E 68 (2012) m819–; doi:10.1107/S1600536812022313

data_2235209
_publ_section_title
;
 Bis{1-[(1<i>H</i>-benzotriazol-1-yl)methyl]-2-methyl-1<i>H</i>-imdazole-\k<i>N</i>^3^}dichloridozinc
;
_journal_coeditor_code           RK2337
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m819
_journal_paper_doi               10.1107/S1600536812022313
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn Cl2 (C11 H11 N5)2]'
_chemical_formula_moiety         'C22 H22 Cl2 N10 Zn'
_chemical_formula_sum            'C22 H22 Cl2 N10 Zn'
_chemical_formula_weight         562.79
_chemical_name_systematic
;
Bis{1-[(1<i>H</i>-benzotriazol-1-yl)methyl]-2-methyl-1<i>H</i>-imdazole-
\k<i>N</i>^3^}dichloridozinc
;
_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                65.52(3)
_cell_angle_beta                 79.47(3)
_cell_angle_gamma                84.02(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1625(16)
_cell_length_b                   12.692(3)
_cell_length_c                   13.290(3)
_cell_measurement_reflns_used    3518
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.0108
_cell_measurement_theta_min      2.5391
_cell_volume                     1231.3(6)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku/MSC, 2006)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku/MSC, 2006)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku/MSC, 2006)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       '\w 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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9045
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.8067
_exptl_absorpt_correction_T_min  0.7797
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            ColoUrless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.206
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0395P)^2^+0.5500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                3870
_reflns_number_total             4291
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2337.cif
_cod_data_source_block           I
_cod_database_code               2235209
_cod_database_fobs_code          2235209