##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2010-09-02
_journal_date_accepted     2010-09-08
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue     10
_journal_page_first     m1290
_journal_page_last     m1290
_journal_paper_category     QM
_journal_coeditor_code     WM2402
_publ_contact_author_name     'Prof.Gong, Hanbing'
_publ_contact_author_address
;
      Xuzhou Central Hospital
      Xuzhou Cardiovascular Disease Institute
      Xuzhou 221009, Jiangsu, People's Republic of China
;
_publ_contact_author_email     'adler_20008@yahoo.com.cn'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Bis[2-(4-benzoyloxy-2-hydroxybenzoyl)-1-phenylethenolato]diethanolzinc(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Dong, Kai'
;     State Key Laboratory of Pharmaceutical Biotechnology
      Nanjing University
      Nanjing 210093
      People's Republic of China
;
    'Sun, Juan'
;     State Key Laboratory of Pharmaceutical Biotechnology
      Nanjing University
      Nanjing 210093
      People's Republic of China
;
    'Ruan, Ban-Feng'
;     State Key Laboratory of Pharmaceutical Biotechnology
      Nanjing University
      Nanjing 210093
      People's Republic of China
;
    'Gong, Hai-Bin'
;     State Key Laboratory of Pharmaceutical Biotechnology
      Nanjing University
      Nanjing 210093
      People's Republic of China
      Xuzhou Central Hospital
      Xuzhou Cardiovascular Disease Institute
      Xuzhou 221009, Jiangsu
      People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Bis[2-(4-benzoyloxy-2-hydroxybenzoyl)-1-phenylethenolato]diethanolzinc(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C48 H42 O12 Zn'
_chemical_formula_sum     'C48 H42 O12 Zn'
_chemical_formula_iupac     '[Zn (C22 H15 O5)2 (C2 H6 O)2]'
_chemical_formula_weight     876.19
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.170(5)
_cell_length_b     9.399(5)
_cell_length_c     16.457(5)
_cell_angle_alpha     106.590(5)
_cell_angle_beta     95.596(5)
_cell_angle_gamma     90.989(5)
_cell_volume     1056.6(10)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     2800
_cell_measurement_theta_min     2.52
_cell_measurement_theta_max     26.18
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.377
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     456
_exptl_absorpt_coefficient_mu     0.646
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2000)'
_exptl_absorpt_correction_T_min     0.8298
_exptl_absorpt_correction_T_max     0.8816
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     6185
_diffrn_reflns_av_R_equivalents     0.0174
_diffrn_reflns_av_sigmaI/netI     0.0450
_diffrn_reflns_theta_min     2.26
_diffrn_reflns_theta_max     26.50
_diffrn_reflns_theta_full     26.50
_diffrn_measured_fraction_theta_max     0.973
_diffrn_measured_fraction_theta_full     0.973
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     20
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     4255
_reflns_number_gt     2898
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0823
_refine_ls_R_factor_gt     0.0501
_refine_ls_wR_factor_gt     0.1197
_refine_ls_wR_factor_ref     0.1424
_refine_ls_goodness_of_fit_ref     1.023
_refine_ls_restrained_S_all     1.091
_refine_ls_number_reflns     4255
_refine_ls_number_parameters     279
_refine_ls_number_restraints     14
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0597P)²+0.7172P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.796
_refine_diff_density_min     -0.492
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Zn' 'Zn' 0.2839 1.4301
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     'SAINT (Bruker, 2000)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 1.0307(7) 0.0321(6) -0.1364(3) 0.0787(14) Uani d . 1 . .
    H H1 1.1025 -0.0287 -0.1751 0.094 Uiso calc R 1 . .
    C C2 1.0779(7) 0.1805(6) -0.1042(3) 0.0828(14) Uani d . 1 . .
    H H2 1.1814 0.2205 -0.1214 0.099 Uiso calc R 1 . .
    C C3 0.9730(6) 0.2707(5) -0.0466(3) 0.0670(11) Uani d . 1 . .
    H H3A 1.0040 0.3720 -0.0260 0.080 Uiso calc R 1 . .
    C C4 0.8221(5) 0.2120(4) -0.0193(2) 0.0465(8) Uani d . 1 . .
    C C5 0.7732(5) 0.0614(4) -0.0524(2) 0.0572(10) Uani d . 1 . .
    H H5 0.6708 0.0209 -0.0347 0.069 Uiso calc R 1 . .
    C C6 0.8769(7) -0.0277(5) -0.1115(3) 0.0723(12) Uani d . 1 . .
    H H6 0.8431 -0.1283 -0.1345 0.087 Uiso calc R 1 . .
    C C7 0.7210(5) 0.3140(5) 0.0470(2) 0.0522(9) Uani d . 1 . .
    C C8 0.4913(5) 0.3187(4) 0.1426(2) 0.0533(9) Uani d . 1 . .
    C C9 0.3464(5) 0.4014(5) 0.1234(2) 0.0625(11) Uani d . 1 . .
    H H9 0.3287 0.4179 0.0701 0.075 Uiso calc R 1 . .
    C C10 0.2282(5) 0.4591(4) 0.1841(2) 0.0560(10) Uani d . 1 . .
    H H10 0.1290 0.5137 0.1707 0.067 Uiso calc R 1 . .
    C C11 0.2513(4) 0.4390(4) 0.2655(2) 0.0417(8) Uani d . 1 . .
    C C12 0.4069(5) 0.3582(4) 0.2832(2) 0.0462(8) Uani d . 1 . .
    C C13 0.5241(5) 0.2980(4) 0.2214(2) 0.0539(9) Uani d . 1 . .
    H H13 0.6247 0.2436 0.2336 0.065 Uiso calc R 1 . .
    C C14 0.1192(4) 0.4955(4) 0.3303(2) 0.0427(8) Uani d . 1 . .
    C C15 -0.0393(5) 0.5691(4) 0.3129(2) 0.0475(8) Uani d . 1 . .
    H H15 -0.0592 0.5804 0.2584 0.057 Uiso calc R 1 . .
    C C16 -0.1725(4) 0.6280(4) 0.3689(2) 0.0409(7) Uani d . 1 . .
    C C17 -0.3308(4) 0.7128(4) 0.3413(2) 0.0425(8) Uani d . 1 . .
    C C18 -0.3685(5) 0.7198(5) 0.2587(2) 0.0648(11) Uani d . 1 . .
    H H18 -0.2969 0.6672 0.2169 0.078 Uiso calc R 1 . .
    C C19 -0.5106(6) 0.8032(6) 0.2374(3) 0.0817(14) Uani d . 1 . .
    H H19 -0.5329 0.8071 0.1815 0.098 Uiso calc R 1 . .
    C C20 -0.6184(6) 0.8797(6) 0.2966(3) 0.0816(14) Uani d . 1 . .
    H H20 -0.7108 0.9394 0.2824 0.098 Uiso calc R 1 . .
    C C21 -0.5890(7) 0.8675(6) 0.3773(3) 0.0971(18) Uani d . 1 . .
    H H21 -0.6660 0.9158 0.4179 0.117 Uiso calc R 1 . .
    C C22 -0.4472(6) 0.7849(5) 0.3996(3) 0.0749(13) Uani d . 1 . .
    H H22 -0.4299 0.7778 0.4551 0.090 Uiso calc R 1 . .
    C C23 0.1763(9) 0.8386(7) 0.5795(5) 0.132(2) Uani d DU 1 . .
    H H23A 0.1946 0.8477 0.5236 0.159 Uiso calc R 1 . .
    H H23B 0.2850 0.8879 0.6176 0.159 Uiso calc R 1 . .
    C C24 0.0214(9) 0.9216(7) 0.6062(5) 0.129(2) Uani d DU 1 . .
    H H24A -0.0890 0.8780 0.5689 0.193 Uiso calc R 1 . .
    H H24B 0.0426 1.0218 0.6046 0.193 Uiso calc R 1 . .
    H H24C 0.0044 0.9217 0.6634 0.193 Uiso calc R 1 . .
    O O1 0.7452(5) 0.4469(3) 0.0716(2) 0.0838(10) Uani d . 1 . .
    O O2 0.5993(4) 0.2389(3) 0.07885(17) 0.0653(7) Uani d . 1 . .
    O O3 0.4461(4) 0.3341(4) 0.36033(16) 0.0670(8) Uani d . 1 . .
    H H3 0.3672 0.3722 0.3917 0.100 Uiso calc R 1 . .
    O O4 0.1634(3) 0.4709(3) 0.40277(15) 0.0600(7) Uani d . 1 . .
    O O5 -0.1712(3) 0.6190(3) 0.44437(14) 0.0547(7) Uani d . 1 . .
    O O6 0.1818(4) 0.6942(3) 0.5742(2) 0.0773(9) Uani d U 1 . .
    H H10A 0.2735 0.6729 0.6057 0.093 Uiso d R 1 . .
    Zn Zn1 0.0000 0.5000 0.5000 0.0548(2) Uani d S 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 C2 . 1.366(7) ?
    C1 C6 . 1.378(6) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.373(6) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.375(5) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.389(5) ?
    C4 C7 . 1.489(5) ?
    C5 C6 . 1.377(5) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C7 O1 . 1.202(4) ?
    C7 O2 . 1.346(4) ?
    C8 C13 . 1.365(5) ?
    C8 C9 . 1.374(5) ?
    C8 O2 . 1.411(4) ?
    C9 C10 . 1.372(5) ?
    C9 H9 . 0.9300 ?
    C10 C11 . 1.400(5) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.414(4) ?
    C11 C14 . 1.486(4) ?
    C12 O3 . 1.356(4) ?
    C12 C13 . 1.383(5) ?
    C13 H13 . 0.9300 ?
    C14 O4 . 1.289(4) ?
    C14 C15 . 1.389(4) ?
    C15 C16 . 1.402(4) ?
    C15 H15 . 0.9300 ?
    C16 O5 . 1.269(4) ?
    C16 C17 . 1.506(4) ?
    C17 C22 . 1.372(5) ?
    C17 C18 . 1.379(5) ?
    C18 C19 . 1.375(5) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.352(6) ?
    C19 H19 . 0.9300 ?
    C20 C21 . 1.363(6) ?
    C20 H20 . 0.9300 ?
    C21 C22 . 1.374(5) ?
    C21 H21 . 0.9300 ?
    C22 H22 . 0.9300 ?
    C23 O6 . 1.337(6) ?
    C23 C24 . 1.402(6) ?
    C23 H23A . 0.9700 ?
    C23 H23B . 0.9700 ?
    C24 H24A . 0.9600 ?
    C24 H24B . 0.9600 ?
    C24 H24C . 0.9600 ?
    O3 H3 . 0.8200 ?
    O4 Zn1 . 2.034(2) ?
    O5 Zn1 . 2.002(2) ?
    O6 Zn1 . 2.203(3) ?
    O6 H10A . 0.8600 ?
    Zn1 O5 2_566 2.002(2) y
    Zn1 O4 2_566 2.034(2) y
    Zn1 O6 2_566 2.203(3) y
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2 C1 C6 . . 120.2(4) ?
    C2 C1 H1 . . 119.9 ?
    C6 C1 H1 . . 119.9 ?
    C1 C2 C3 . . 120.2(4) ?
    C1 C2 H2 . . 119.9 ?
    C3 C2 H2 . . 119.9 ?
    C2 C3 C4 . . 120.4(4) ?
    C2 C3 H3A . . 119.8 ?
    C4 C3 H3A . . 119.8 ?
    C3 C4 C5 . . 119.4(3) ?
    C3 C4 C7 . . 117.8(3) ?
    C5 C4 C7 . . 122.8(3) ?
    C6 C5 C4 . . 119.8(4) ?
    C6 C5 H5 . . 120.1 ?
    C4 C5 H5 . . 120.1 ?
    C5 C6 C1 . . 119.9(4) ?
    C5 C6 H6 . . 120.0 ?
    C1 C6 H6 . . 120.0 ?
    O1 C7 O2 . . 122.9(3) ?
    O1 C7 C4 . . 125.4(3) ?
    O2 C7 C4 . . 111.7(3) ?
    C13 C8 C9 . . 121.4(3) ?
    C13 C8 O2 . . 117.3(3) ?
    C9 C8 O2 . . 121.0(3) ?
    C10 C9 C8 . . 118.9(3) ?
    C10 C9 H9 . . 120.6 ?
    C8 C9 H9 . . 120.6 ?
    C9 C10 C11 . . 122.5(3) ?
    C9 C10 H10 . . 118.7 ?
    C11 C10 H10 . . 118.7 ?
    C10 C11 C12 . . 116.4(3) ?
    C10 C11 C14 . . 122.9(3) ?
    C12 C11 C14 . . 120.7(3) ?
    O3 C12 C13 . . 117.2(3) ?
    O3 C12 C11 . . 121.8(3) ?
    C13 C12 C11 . . 121.0(3) ?
    C8 C13 C12 . . 119.7(3) ?
    C8 C13 H13 . . 120.1 ?
    C12 C13 H13 . . 120.1 ?
    O4 C14 C15 . . 123.3(3) ?
    O4 C14 C11 . . 115.0(3) ?
    C15 C14 C11 . . 121.7(3) ?
    C14 C15 C16 . . 126.8(3) ?
    C14 C15 H15 . . 116.6 ?
    C16 C15 H15 . . 116.6 ?
    O5 C16 C15 . . 125.3(3) ?
    O5 C16 C17 . . 114.8(3) ?
    C15 C16 C17 . . 119.9(3) ?
    C22 C17 C18 . . 117.4(3) ?
    C22 C17 C16 . . 119.4(3) ?
    C18 C17 C16 . . 123.2(3) ?
    C19 C18 C17 . . 120.9(4) ?
    C19 C18 H18 . . 119.5 ?
    C17 C18 H18 . . 119.5 ?
    C20 C19 C18 . . 121.0(4) ?
    C20 C19 H19 . . 119.5 ?
    C18 C19 H19 . . 119.5 ?
    C19 C20 C21 . . 118.7(4) ?
    C19 C20 H20 . . 120.7 ?
    C21 C20 H20 . . 120.7 ?
    C20 C21 C22 . . 121.0(4) ?
    C20 C21 H21 . . 119.5 ?
    C22 C21 H21 . . 119.5 ?
    C17 C22 C21 . . 120.9(4) ?
    C17 C22 H22 . . 119.6 ?
    C21 C22 H22 . . 119.6 ?
    O6 C23 C24 . . 121.8(6) ?
    O6 C23 H23A . . 106.9 ?
    C24 C23 H23A . . 106.9 ?
    O6 C23 H23B . . 106.9 ?
    C24 C23 H23B . . 106.9 ?
    H23A C23 H23B . . 106.7 ?
    C23 C24 H24A . . 109.5 ?
    C23 C24 H24B . . 109.5 ?
    H24A C24 H24B . . 109.5 ?
    C23 C24 H24C . . 109.5 ?
    H24A C24 H24C . . 109.5 ?
    H24B C24 H24C . . 109.5 ?
    C7 O2 C8 . . 119.2(3) ?
    C12 O3 H3 . . 109.5 ?
    C14 O4 Zn1 . . 126.7(2) ?
    C16 O5 Zn1 . . 126.6(2) ?
    C23 O6 Zn1 . . 132.2(4) ?
    C23 O6 H10A . . 114.0 ?
    Zn1 O6 H10A . . 113.8 ?
    O5 Zn1 O5 . 2_566 180.00(11) ?
    O5 Zn1 O4 . . 89.37(9) ?
    O5 Zn1 O4 2_566 . 90.63(9) ?
    O5 Zn1 O4 . 2_566 90.63(9) ?
    O5 Zn1 O4 2_566 2_566 89.37(9) ?
    O4 Zn1 O4 . 2_566 179.9990(10)
                                 ?
    O5 Zn1 O6 . . 94.07(11) ?
    O5 Zn1 O6 2_566 . 85.93(11) ?
    O4 Zn1 O6 . . 89.52(12) ?
    O4 Zn1 O6 2_566 . 90.48(12) ?
    O5 Zn1 O6 . 2_566 85.93(11) ?
    O5 Zn1 O6 2_566 2_566 94.07(11) ?
    O4 Zn1 O6 . 2_566 90.48(12) ?
    O4 Zn1 O6 2_566 2_566 89.52(12) ?
    O6 Zn1 O6 . 2_566 180.0 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O3 H3 O4 . 0.82 1.74 2.470(3) 147.1
    O6 H10A O3 2_666 0.86 2.04 2.824(4) 151.2
