Concerted coordination and hydrogen-bonding network of the 1,4-di-4-pyridyl-2,3-diaza-1,3-butadiene [Zn(MeOH)~2~(H~2~O)~2~](ClO~4~)~2~ 3:1 complex
Rinat Shoshnik; Helena Elengoz; Israel Goldberg; Acta Crystallographica Section C 61 (2005) m187–m189; doi:10.1107/S0108270105005329

data_2014831
_publ_section_title
;
 Concerted coordination and hydrogen-bonding network of the
 1,4-di-4-pyridyl-2,3-diaza-1,3-butadiene
 [Zn(MeOH)~2~(H~2~O)~2~](ClO~4~)~2~ 3:1 complex
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m187
_journal_page_last               m189
_journal_paper_doi               10.1107/S0108270105005329
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
;[Zn (C12 H10 N4) (C H4 O)2 (H2 O)2] (Cl O4)2, C12 H10 N4, 1.72C H4 O, 1.28H2
 O
;
_chemical_formula_moiety
'C26 H32 N8 O4 Zn 2+, 2Cl O4 -, C12 H10 N4, 1.72C H4 O, 1.28H2 O'
_chemical_formula_sum            'C39.72 H51.44 Cl2 N12 O15 Zn'
_chemical_formula_weight         1073.28
_chemical_name_systematic
;
diaquadimethanolbis(1,4-di-4-pyridyl-2,3-diaza-1,3-butadiene)zinc(II)
bis(perchlorate) 1,4-di-4-pyridyl-2,3-diaza-1,3-butadiene methanol
1.72-solvate 1.28-hydrate
;
_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                67.8390(8)
_cell_angle_beta                 81.3040(9)
_cell_angle_gamma                78.3160(9)
_cell_formula_units_Z            1
_cell_length_a                   9.4170(2)
_cell_length_b                   10.8320(2)
_cell_length_c                   13.1410(3)
_cell_measurement_reflns_used    4290
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.67
_cell_volume                     1211.56(4)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996)  and    DS ViwerPro 5.0 (Accelrys,
2002)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1\% \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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10055
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.9028
_exptl_absorpt_correction_T_min  0.8184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.919
_refine_diff_density_min         -1.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5216
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.053P)^2^+2.505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                4492
_reflns_number_total             5216
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1374.cif
_cod_data_source_block           I
_cod_database_code               2014831
_cod_database_fobs_code          2014831