Bis[2-(benzimidazol-2-yl)phenolato-κ^2^<i>N</i>,<i>O</i>]zinc(II)–bis[5-amino-2-(benzimidazol-2-yl)phenolato-κ^2^<i>N</i>,<i>O</i>]zinc(II)–ethanol–water (0.56/0.44/2/0.5)
Tong, Yi-Ping; Acta Crystallographica Section E 61 (2005) m1595–m1597; doi:10.1107/S1600536805022233

data_2206547
_publ_section_title
;Bis[2-(benzimidazol-2-yl)phenolato-\k^2^<i>N</i>,<i>O</i>]zinc(II)--bis[5-amino-2-(benzimidazol-2-yl)phenolato-\k^2^<i>N</i>,<i>O</i>]zinc(II)--ethanol--water
 (0.56/0.44/2/0.5)
;
_journal_coeditor_code           SJ6110
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1595
_journal_page_last               m1597
_journal_paper_doi               10.1107/S1600536805022233
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C13 H9.44 N2.44 O)2], 2C2 H6 O, 0.5H2 O'
_chemical_formula_moiety         'C26 H18.88 N4.88 O2 Zn, 2C2 H6 O, 0.5H2 O'
_chemical_formula_sum            'C30 H31.88 N4.88 O4.5 Zn'
_chemical_formula_weight         598.21
_chemical_name_systematic
;
Bis[2-(benzoimidazol-2-yl)phenolato-\k^2^N,O]zinc(II)--
bis[5-amino-2-(benzoimidazol-2-yl)phenolato-\k^2^N,O]zinc(II)--ethanol--water
(0.56/0.44/2/0.5)
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.131(4)
_cell_length_b                   9.7172(13)
_cell_length_c                   18.918(2)
_cell_measurement_reflns_used    2666
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.727
_cell_measurement_theta_min      2.498
_cell_volume                     5906.6(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15485
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.9658
_exptl_absorpt_correction_T_min  0.7491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.340
_refine_ls_abs_structure_details 'Flack (1983), 2640 Friedel pairs'
_refine_ls_abs_structure_Flack   0.026(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5974
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0630P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                3932
_reflns_number_total             5974
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6110.cif
_cod_data_source_block           I
_cod_original_cell_volume        5906.7(13)
_cod_database_code               2206547
_cod_database_fobs_code          2206547