(Ethylenediamine-κ^2^<i>N</i>,<i>N</i>')bis[3-(2-pyridyl)-5-(4-pyridyl)-1,2,4-triazolato-κ^2^<i>N</i>^2^,<i>N</i>^3^]zinc(II) methanol solvate dihydrate
Cheng, Lin; Sun, Yan-Yan; Zhang, Ya-Wen; Wang, Jian-Quan; Acta Crystallographica Section E 65 (2009) m206–; doi:10.1107/S1600536809001688

data_2220850
_publ_section_title
;(Ethylenediamine-\k^2^<i>N</i>,<i>N</i>')bis[3-(2-pyridyl)-5-(4-pyridyl)-1,2,4-triazolato-\k^2^<i>N</i>^2^,<i>N</i>^3^]zinc(II)
 methanol solvate dihydrate
;
_journal_coeditor_code           KP2199
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m206
_journal_paper_doi               10.1107/S1600536809001688
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C12 H8 N5)2 (C2 H8 N2)], C H3 O, 2H2 O'
_chemical_formula_moiety         'C26 H24 N12 Zn, C H4 O, 2H2 O'
_chemical_formula_sum            'C27 H32 N12 O3 Zn'
_chemical_formula_weight         638.02
_chemical_name_systematic
;(Ethylenediamine-\k^2^<i>N</i>,<i>N</i>')bis[3-(2-pyridyl)-5-(4-pyridyl)-1,2,4-
triazolato-\k^2^<i>N</i>^2^,<i>N</i>^3^]zinc(II)
 methanol solvate dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.404(2)
_cell_angle_beta                 79.751(2)
_cell_angle_gamma                81.437(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3323(8)
_cell_length_b                   13.0268(12)
_cell_length_c                   14.9444(14)
_cell_measurement_reflns_used    783
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.45
_cell_volume                     1457.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11395
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.8700
_exptl_absorpt_correction_T_min  0.8072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0579P)^2^+0.853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                4532
_reflns_number_total             5643
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2199.cif
_cod_data_source_block           I
_cod_database_code               2220850
_cod_database_fobs_code          2220850