Diaquabis[5-(pyrazin-2-yl)-3-(pyridin-4-yl)-1<i>H</i>-1,2,4-triazol-1-ido-κ<i>N</i>^1^]zinc
Li, Bo; Liu, Peng-Wen; Chen, Jing; Acta Crystallographica Section E 68 (2012) m203–; doi:10.1107/S1600536812002061

data_2233656
_publ_section_title
;
 Diaquabis[5-(pyrazin-2-yl)-3-(pyridin-4-yl)-1<i>H</i>-1,2,4-triazol-1-ido-\k<i>N</i>^1^]zinc
;
_journal_coeditor_code           VM2152
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m203
_journal_paper_doi               10.1107/S1600536812002061
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C11 H7 N6)2 (H2 O)2]'
_chemical_formula_moiety         'C22 H18 N12 O2 Zn'
_chemical_formula_sum            'C22 H18 N12 O2 Zn'
_chemical_formula_weight         547.85
_chemical_name_systematic
;
Diaquabis[5-(pyrazin-2-yl)-3-(pyridin-4-yl)-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                 114.483(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.568(10)
_cell_length_b                   12.574(11)
_cell_length_c                   9.373(8)
_cell_measurement_reflns_used    2124
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.12
_cell_volume                     1133.5(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5516
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.8050
_exptl_absorpt_correction_T_min  0.7420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.781
_refine_diff_density_min         -1.162
_refine_ls_extinction_coef       0.0049(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0319P)^2^+1.4706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                1476
_reflns_number_total             1995
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2152.cif
_cod_data_source_block           I
_cod_original_cell_volume        1133.5(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233656
_cod_database_fobs_code          2233656