Tetraaquabis(1,4-di-4-pyridyl-2,3-diaza-1,3-butadiene)zinc(II) bis(perchlorate) and its supramolecular assembly
Einat Tirosh; Rozi Maman; Israel Goldberg; Acta Crystallographica Section E 61 (2005) m751–m754; doi:10.1107/S1600536805008962

data_2205496
_publ_section_title
;
 Tetraaquabis(1,4-di-4-pyridyl-2,3-diaza-1,3-butadiene)zinc(II)
 bis(perchlorate) and its supramolecular assembly
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m751
_journal_page_last               m754
_journal_paper_doi               10.1107/S1600536805008962
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C12 H10 N4)2 (H2 O)4] (Cl O4)2'
_chemical_formula_moiety         'C24 H28 N8 O4 Zn 2+, 2Cl O4 -'
_chemical_formula_sum            'C24 H28 Cl2 N8 O12 Zn'
_chemical_formula_weight         756.81
_chemical_name_systematic
;Tetraaquabis(1,4-di-4-pyridyl-2,3-diaza-1,3-butadiene)zinc(II)
 bis(perchlorate)
;
_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                90.500(2)
_cell_angle_beta                 103.127(3)
_cell_angle_gamma                100.5940(18)
_cell_formula_units_Z            1
_cell_length_a                   7.2316(3)
_cell_length_b                   10.5151(4)
_cell_length_c                   13.4031(5)
_cell_measurement_reflns_used    2237
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.97
_cell_volume                     974.28(7)
_computing_cell_refinement       'Denzo (Otwinowski and Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'Denzo (Otwinowski and Minor, 1997)'
_computing_molecular_graphics
;
DS ViwerPro 5.0 (Accelrys, 2002),   ORTEPIII (Burnett & Johnson,
1996)  and   MERCURY (Bruno <i>et al.</i>, 2002)
;
_computing_publication_material  SHELXL97
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       9
_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       -17
_diffrn_reflns_number            7657
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.774
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4113
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.076P)^2^+0.407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                3171
_reflns_number_total             4113
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6169.cif
_cod_data_source_block           I
_cod_database_code               2205496
_cod_database_fobs_code          2205496