Diaquabis[5-(pyrazin-2-yl-κ<i>N</i>^1^)-3-(pyridin-3-yl)-1,2,4-triazolido-κ<i>N</i>^1^]cadmium
Yang, Jing-Jing; Zhao, Jun; Acta Crystallographica Section E 67 (2011) m1690–; doi:10.1107/S1600536811045545

data_2233002
_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^]cadmium
;
_journal_coeditor_code           XU5363
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1690
_journal_paper_doi               10.1107/S1600536811045545
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C11 H7 N6)2 (H2 O)2]'
_chemical_formula_moiety         'C22 H18 Cd N12 O2'
_chemical_formula_sum            'C22 H18 Cd N12 O2'
_chemical_formula_weight         594.88
_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^]cadmium
;
_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                 99.102(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.640(5)
_cell_length_b                   5.684(3)
_cell_length_c                   23.157(13)
_cell_measurement_reflns_used    2671
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.39
_cell_volume                     1122.9(11)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0381
_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       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11387
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.815
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2571
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0336P)^2^+0.5415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                2251
_reflns_number_total             2571
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5363.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233002
_cod_database_fobs_code          2233002