Diaquabis{3-[4-(1<i>H</i>-imidazol-1-yl)phenyl]-5-(pyridin-2-yl-κ<i>N</i>)-1<i>H</i>-1,2,4-triazol-1-ido-κ<i>N</i>^1^}zinc
Wang, You-Song; Qiu, Guang-Mei; Wang, Cui-Juan; Acta Crystallographica Section E 68 (2012) m1182–m1183; doi:10.1107/S1600536812035428

data_2236086
_publ_section_title
;
 Diaquabis{3-[4-(1<i>H</i>-imidazol-1-yl)phenyl]-5-(pyridin-2-yl-\k<i>N</i>)-1<i>H</i>-1,2,4-triazol-1-ido-\k<i>N</i>^1^}zinc
;
_journal_coeditor_code           BR2206
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1182
_journal_page_last               m1183
_journal_paper_doi               10.1107/S1600536812035428
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C16 H11 N6)2 (H2 O1)2]'
_chemical_formula_moiety         'C32 H26 N12 O2 Zn'
_chemical_formula_sum            'C32 H26 N12 O2 Zn'
_chemical_formula_weight         676.04
_chemical_name_systematic
;
Diaquabis{3-[4-(1<i>H</i>-imidazol-1-yl)phenyl]-5-(pyridin-2-yl-
\k<i>N</i>)-1<i>H</i>-1,2,4-triazol-1-ido-\k<i>N</i>^1^}zinc
;
_space_group_IT_number           14
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.891(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6481(9)
_cell_length_b                   11.6659(6)
_cell_length_c                   10.4922(7)
_cell_measurement_reflns_used    1141
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3120
_cell_measurement_theta_min      2.4140
_cell_volume                     1488.98(17)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\f and \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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4938
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_correction_T_min  0.9741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.291
_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     214
_refine_ls_number_reflns         2626
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0490
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0332P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                1724
_reflns_number_total             2626
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2206.cif
_cod_data_source_block           I
_cod_original_cell_volume        1488.98(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236086
_cod_database_fobs_code          2236086