<i>cis</i>-Dichlorobis[2-(2-pyridyl)-1<i>H</i>-imidazole-κ<i>N</i>^3^]zinc(II) hemihydrate
Dong-Xia Zhu; Ya-Qian Lan; Yao-Mei Fu; Zhong-Min Su; Acta Crystallographica Section E 62 (2006) m3479–m3480; doi:10.1107/S160053680604921X

data_2211465
_publ_section_title
;<i>cis</i>-Dichlorobis[2-(2-pyridyl)-1<i>H</i>-imidazole-\k<i>N</i>^3^]zinc(II)
 hemihydrate
;
_journal_coeditor_code           HY2029
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3479
_journal_page_last               m3480
_journal_paper_doi               10.1107/S160053680604921X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn Cl2 (C8 H7 N3)2], 0.5H2 O'
_chemical_formula_moiety         'C16 H14 Cl2 N6 Zn, 0.5(H2 O)'
_chemical_formula_sum            'C16 H15 Cl2 N6 O0.5 Zn'
_chemical_formula_weight         435.62
_chemical_name_systematic
;
cis-Dichlorobis[2-(2-pyridyl)-1H-imidazole-\kN^3^]zinc(II) hemihydrate
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   9.279(5)
_cell_length_b                   16.055(5)
_cell_length_c                   12.474(5)
_cell_measurement_reflns_used    1500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.07
_cell_volume                     1858.3(14)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10539
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.218
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.179
_refine_ls_extinction_coef       0.0031(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2222
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0581P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                1740
_reflns_number_total             2222
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2029.cif
_cod_data_source_block           I
_cod_database_code               2211465
_cod_database_fobs_code          2211465