Diaquabis[5-(pyrazin-2-yl-κ<i>N</i>^1^)-3-(pyridin-3-yl)-1,2,4-triazolido-κ<i>N</i>^1^]zinc
Wang, Ye-Nan; Dong, Wen-Wen; Acta Crystallographica Section E 70 (2014) m116–; doi:10.1107/S1600536814004176

data_2239206
_publ_section_title
;
 Diaquabis[5-(pyrazin-2-yl-\k<i>N</i>^1^)-3-(pyridin-3-yl)-1,2,4-triazolido-\k<i>N</i>^1^]zinc
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m116
_journal_paper_doi               10.1107/S1600536814004176
_journal_volume                  70
_journal_year                    2014
_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-\k<i>N</i>^1^)-3-(pyridin-3-yl)-1,2,4-triazolido-\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                 100.646(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.600(5)
_cell_length_b                   5.728(3)
_cell_length_c                   22.288(12)
_cell_measurement_reflns_used    2880
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.41
_cell_volume                     1079.0(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_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  0.0829
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11003
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.592
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2493
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0623P)^2^+0.2938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                2304
_reflns_number_total             2493
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5772sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239206
_cod_database_fobs_code          2239206