#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011831.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2011831
loop_
_publ_author_name
'\"Ulk\"u, Din\,cer'
'Tatar, Leyla'
'Atakol, Orhan'
'Aksu, Mecit'
_publ_section_title
;
 Bis{(\m-acetato)[\m-bis(salicylidene)-1,3-propanediaminato]zinc(II)}zinc(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              273
_journal_page_last               274
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Zn {Zn (C H3 C O O) (C17 H16 N2 O2)}2]'
_chemical_formula_moiety         'C38 H38 N4 O8 Zn3'
_chemical_formula_sum            'C38 H38 N4 O8 Zn3'
_chemical_formula_weight         874.91
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 85.639(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4243(14)
_cell_length_b                   20.3334(18)
_cell_length_c                   8.3832(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      11.39
_cell_measurement_theta_min      8.64
_cell_volume                     1771.8(4)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'MolEN and PLATON99 (Spek, 1990)'
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .033
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4101
_diffrn_reflns_theta_max         26.7
_diffrn_standards_decay_%        .036
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.07
_exptl_absorpt_correction_T_max  .902
_exptl_absorpt_correction_T_min  .798
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             896
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .05
_refine_diff_density_max         .84
_refine_diff_density_min         -.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2514
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.02F)^2^ + 0.25]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .056
_reflns_number_gt                2514
_reflns_number_total             3724
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    ta1298.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_database_code               2011831
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn1 .0265(4) .0290(4) .0434(5) .0062(4) .0009(4) -.0026(4)
Zn2 .0265(2) .0285(3) .0399(3) .0057(3) .0002(2) -.0019(3)
O1 .028(2) .029(2) .053(2) .008(2) .006(2) .006(2)
O2 .030(2) .032(2) .051(2) .006(2) -.006(2) -.013(2)
O3 .043(2) .040(2) .041(2) .004(2) -.001(2) .001(2)
O4 .042(2) .033(2) .045(2) .010(2) .003(2) .001(2)
N1 .030(2) .032(2) .044(2) .003(2) -.003(2) -.003(2)
N2 .029(2) .027(2) .047(2) .007(2) -.001(2) -.002(2)
C1 .031(2) .035(3) .035(3) -.004(2) -.002(2) -.003(2)
C2 .040(3) .037(3) .048(3) .003(3) -.002(3) .003(3)
C3 .058(4) .039(3) .050(3) -.006(3) -.008(3) .005(3)
C4 .054(3) .051(4) .051(3) -.013(3) .013(3) .003(3)
C5 .038(3) .043(3) .063(4) -.006(3) .009(3) -.006(3)
C6 .034(3) .035(3) .041(3) -.003(2) -.001(2) -.009(2)
C7 .021(2) .047(3) .054(3) -.001(2) .000(2) -.012(3)
C8 .030(3) .049(3) .057(3) .009(3) -.010(3) .000(3)
C9 .033(3) .040(3) .068(4) .014(3) -.005(3) -.005(3)
C10 .040(3) .037(3) .061(4) .008(3) -.006(3) .002(3)
C11 .037(3) .026(3) .046(3) .004(2) .006(2) -.003(2)
C12 .038(3) .028(3) .035(3) -.003(2) .000(2) .001(2)
C13 .045(3) .038(3) .046(3) -.005(3) -.002(3) -.005(3)
C14 .051(3) .055(4) .047(3) -.004(3) -.012(3) -.012(3)
C15 .035(3) .061(4) .047(3) .001(3) -.011(2) -.007(3)
C16 .032(3) .042(3) .050(3) .005(2) -.003(2) -.006(3)
C17 .030(2) .030(2) .031(2) -.005(2) .000(2) .003(2)
C18 .041(3) .042(3) .039(3) .004(3) .003(2) .001(3)
C19 .107(6) .113(6) .043(4) .059(5) .000(4) -.002(4)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn1 0 0 0 .0331(3)
Zn2 .20732(6) -.10627(3) -.01408(8) .0318(2)
O1 .1971(3) -.0079(2) -.0694(5) .0371(12)
O2 .0194(3) -.1004(2) -.0623(5) .0375(12)
O3 .0485(4) -.0264(2) .2330(5) .0414(12)
O4 .1920(4) -.1076(2) .2222(5) .0403(12)
N1 .4031(4) -.0999(2) -.0678(5) .0357(14)
N2 .2087(4) -.2043(2) -.0812(6) .0344(12)
C1 .2764(5) .0260(3) -.1667(6) .0337(16)
C2 .2396(6) .0872(3) -.2279(7) .0417(17)
C3 .3210(7) .1228(3) -.3307(8) .0488(19)
C4 .4429(6) .1007(3) -.3766(8) .0529(19)
C5 .4846(6) .0440(3) -.3142(8) .0487(19)
C6 .4047(5) .0053(3) -.2089(7) .0368(17)
C7 .4598(5) -.0535(3) -.1464(7) .0409(18)
C8 .4799(5) -.1548(3) -.0147(8) .0453(17)
C9 .4490(5) -.2178(3) -.0981(8) .0469(19)
C10 .3184(6) -.2473(3) -.0455(8) .0459(19)
C11 .1204(5) -.2324(3) -.1555(7) .0368(17)
C12 .0010(5) -.2032(3) -.2001(6) .0335(17)
C13 -.0726(6) -.2437(3) -.2937(7) .0431(17)
C14 -.1892(6) -.2228(3) -.3416(7) .051(2)
C15 -.2337(6) -.1621(3) -.2938(7) .0476(19)
C16 -.1652(5) -.1210(3) -.2007(7) .0420(17)
C17 -.0447(5) -.1405(3) -.1523(6) .0305(12)
C18 .1187(6) -.0673(3) .2970(7) .0410(17)
C19 .1194(9) -.0697(5) .4764(8) .088(3)
H2 .156 .104 -.197 .0532
H3 .292 .163 -.372 .0646
H4 .497 .125 -.451 .0671
H5 .570 .029 -.343 .0633
H7 .550 -.058 -.166 .0519
H11 .135 -.277 -.185 .0494
H13 -.041 -.286 -.324 .0557
H14 -.238 -.250 -.407 .0659
H15 -.315 -.148 -.326 .0633
H16 -.199 -.079 -.169 .0545
H81 .462 -.160 .097 .0595
H82 .569 -.145 -.037 .0595
H91 .513 -.249 -.078 .0621
H92 .451 -.209 -.210 .0621
H101 .310 -.288 -.099 .0595
H102 .315 -.255 .067 .0595
H191 .176 -.104 .505 .1039
H192 .146 -.029 .512 .1039
H193 .034 -.079 .522 .1039
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 O2 . 77.50(10) yes
O1 Zn1 O3 . 86.50(10) yes
O2 Zn1 O3 . 87.6(2) yes
O1 Zn1 O1 3_555 180.0 yes
O1 Zn1 O2 3_555 102.50(10) yes
O1 Zn1 O3 3_555 93.5(2) yes
O2 Zn1 O2 3_555 180.0 yes
O2 Zn1 O3 3_555 92.4(2) yes
O3 Zn1 O3 3_555 180.0 yes
O1 Zn2 O2 . 80.30(10) yes
O1 Zn2 O4 . 103.7(2) yes
O1 Zn2 N1 . 87.5(2) yes
O1 Zn2 N2 . 150.9(2) yes
O2 Zn2 O4 . 101.2(2) yes
O2 Zn2 N1 . 155.0(2) yes
O2 Zn2 N2 . 89.4(2) yes
O4 Zn2 N1 . 102.9(2) yes
O4 Zn2 N2 . 104.9(2) yes
N1 Zn2 N2 . 90.9(2) yes
Zn1 O1 Zn2 . 94.50(10) yes
Zn1 O1 C1 . 133.6(3) no
Zn2 O1 C1 . 127.6(3) no
Zn1 O2 Zn2 . 94.8(2) yes
Zn1 O2 C17 . 133.8(3) no
Zn2 O2 C17 . 127.7(3) no
Zn1 O3 C18 . 138.4(4) yes
Zn2 O4 C18 . 119.5(4) yes
O3 C18 O4 . 124.9(5) yes
O3 C18 C19 . 119.7(6) yes
O4 C18 C19 . 115.4(6) yes
Zn2 N1 C7 . 125.0(4) no
Zn2 N1 C8 . 116.2(3) no
C7 N1 C8 . 118.7(4) no
Zn2 N2 C10 . 120.0(4) no
Zn2 N2 C11 . 124.7(4) no
C10 N2 C11 . 115.3(5) no
O1 C1 C2 . 121.0(5) no
O1 C1 C6 . 122.4(5) no
C2 C1 C6 . 116.5(5) no
C1 C2 C3 . 121.6(5) no
C1 C2 H2 . 118.8 no
C3 C2 H2 . 119.6 no
C2 C3 C4 . 121.2(6) no
C2 C3 H3 . 119.3 no
C4 C3 H3 . 119.5 no
C3 C4 C5 . 119.3(6) no
C3 C4 H4 . 120.3 no
C5 C4 H4 . 120.4 no
C4 C5 C6 . 121.8(6) no
C4 C5 H5 . 119.4 no
C6 C5 H5 . 118.9 no
C1 C6 C5 . 119.5(5) no
C1 C6 C7 . 123.2(5) no
C5 C6 C7 . 117.2(5) no
N1 C7 C6 . 128.4(5) no
N1 C7 H7 . 115.8 no
C6 C7 H7 . 115.8 no
N1 C8 C9 . 111.5(5) no
N1 C8 H81 . 108.9 no
N1 C8 H82 . 109.0 no
C9 C8 H81 . 108.9 no
C9 C8 H82 . 109.0 no
H81 C8 H82 . 109.5 no
C8 C9 C10 . 114.8(5) no
C8 C9 H91 . 108.1 no
C8 C9 H92 . 108.1 no
C10 C9 H91 . 108.2 no
C10 C9 H92 . 108.2 no
H91 C9 H92 . 109.5 no
N2 C10 C9 . 113.3(5) no
N2 C10 H101 . 108.5 no
N2 C10 H102 . 108.6 no
C9 C10 H101 . 108.4 no
C9 C10 H102 . 108.5 no
H101 C10 H102 . 109.5 no
N2 C11 C12 . 127.1(5) no
N2 C11 H11 . 116.5 no
C12 C11 H11 . 116.4 no
C11 C12 C13 . 114.7(5) no
C11 C12 C17 . 125.1(5) no
C13 C12 C17 . 120.2(5) no
C12 C13 C14 . 120.9(6) no
C12 C13 H13 . 119.4 no
C14 C13 H13 . 119.7 no
C13 C14 C15 . 118.7(6) no
C13 C14 H14 . 120.7 no
C15 C14 H14 . 120.6 no
C14 C15 C16 . 122.3(6) no
C14 C15 H15 . 118.8 no
C16 C15 H15 . 119.0 no
C15 C16 C17 . 120.3(5) no
C15 C16 H16 . 120.1 no
C17 C16 H16 . 119.6 no
O2 C17 C12 . 123.0(5) no
O2 C17 C16 . 119.4(5) no
C12 C17 C16 . 117.6(5) no
C18 C19 H191 . 108.9 no
C18 C19 H192 . 108.5 no
C18 C19 H193 . 109.3 no
H191 C19 H192 . 111.1 no
H191 C19 H193 . 109.0 no
H192 C19 H193 . 110.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 Zn2 3.0520(8) yes
Zn1 O1 2.098(3) yes
Zn1 O2 2.113(4) yes
Zn1 O3 2.124(4) yes
Zn2 O1 2.057(4) yes
Zn2 O2 2.034(4) yes
Zn2 O4 1.975(4) yes
Zn2 N1 2.060(4) yes
Zn2 N2 2.071(4) yes
O1 C1 1.312(6) no
O2 C17 1.325(6) no
O3 C18 1.254(7) yes
O4 C18 1.256(7) yes
N1 C7 1.271(7) no
N1 C8 1.463(7) no
N2 C10 1.487(7) no
N2 C11 1.284(7) no
C1 C2 1.410(8) no
C1 C6 1.421(7) no
C2 C3 1.369(9) no
C2 H2 .95 no
C3 C4 1.376(9) no
C3 H3 .95 no
C4 C5 1.351(9) no
C4 H4 .95 no
C5 C6 1.407(8) no
C5 H5 .95 no
C6 C7 1.442(8) no
C7 H7 .95 no
C8 C9 1.507(9) no
C8 H81 .95 no
C8 H82 .95 no
C9 C10 1.522(8) no
C9 H91 .95 no
C9 H92 .95 no
C10 H101 .95 no
C10 H102 .95 no
C11 C12 1.453(8) no
C11 H11 .95 no
C12 C13 1.405(8) no
C12 C17 1.409(7) no
C13 C14 1.376(9) no
C13 H13 .95 no
C14 C15 1.369(9) no
C14 H14 .95 no
C15 C16 1.379(9) no
C15 H15 .95 no
C16 C17 1.407(8) no
C16 H16 .95 no
C18 C19 1.505(9) no
C19 H191 .947 no
C19 H192 .934 no
C19 H193 .959 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O2 Zn1 O1 Zn2 -26.40(10) no
O2 Zn1 O1 C1 130.5(5) no
O3 Zn1 O1 Zn2 61.9(2) no
O3 Zn1 O1 C1 -141.2(5) no
O1 Zn1 O2 Zn2 26.7(2) no
O1 Zn1 O2 C17 -131.8(5) no
O3 Zn1 O2 Zn2 -60.2(2) no
O3 Zn1 O2 C17 141.3(5) no
O1 Zn1 O3 C18 -43.8(6) no
O2 Zn1 O3 C18 33.8(6) no
O2 Zn2 O1 Zn1 27.2(2) no
O2 Zn2 O1 C1 -131.7(4) no
O4 Zn2 O1 Zn1 -72.1(2) no
O4 Zn2 O1 C1 129.0(4) no
N1 Zn2 O1 Zn1 -174.7(2) no
N1 Zn2 O1 C1 26.3(4) no
N2 Zn2 O1 Zn1 97.9(3) no
N2 Zn2 O1 C1 -61.0(6) no
O1 Zn2 O2 Zn1 -27.0(2) no
O1 Zn2 O2 C17 133.4(4) no
O4 Zn2 O2 Zn1 75.2(2) no
O4 Zn2 O2 C17 -124.3(4) no
N1 Zn2 O2 Zn1 -89.0(4) no
N1 Zn2 O2 C17 71.5(6) no
N2 Zn2 O2 Zn1 -179.7(2) no
N2 Zn2 O2 C17 -19.2(4) no
O1 Zn2 O4 C18 36.6(4) no
O2 Zn2 O4 C18 -46.0(4) no
N1 Zn2 O4 C18 127.2(4) no
N2 Zn2 O4 C18 -138.4(4) no
O1 Zn2 N1 C7 -16.6(5) no
O1 Zn2 N1 C8 165.6(4) no
O2 Zn2 N1 C7 43.9(7) no
O2 Zn2 N1 C8 -133.9(4) no
O4 Zn2 N1 C7 -120.2(5) no
O4 Zn2 N1 C8 62.1(4) no
N2 Zn2 N1 C7 134.3(5) no
N2 Zn2 N1 C8 -43.5(4) no
O1 Zn2 N2 C10 123.6(4) no
O1 Zn2 N2 C11 -55.6(6) no
O2 Zn2 N2 C10 -167.9(4) no
O2 Zn2 N2 C11 12.9(5) no
O4 Zn2 N2 C10 -66.5(4) no
O4 Zn2 N2 C11 114.4(5) no
N1 Zn2 N2 C10 37.1(4) no
N1 Zn2 N2 C11 -142.1(5) no
Zn1 O1 C1 C2 11.6(8) no
Zn1 O1 C1 C6 -171.9(4) no
Zn2 O1 C1 C2 161.9(4) no
Zn2 O1 C1 C6 -21.5(7) no
Zn1 O2 C17 C12 167.9(4) no
Zn1 O2 C17 C16 -13.5(7) no
Zn2 O2 C17 C12 15.3(7) no
Zn2 O2 C17 C16 -166.0(4) no
Zn1 O3 C18 C19 -177.8(5) no
Zn2 O4 C18 C19 -176.7(5) no
C8 N1 C7 C6 -179.3(6) no
Zn2 N1 C8 C9 64.7(6) no
C7 N1 C8 C9 -113.3(6) no
Zn2 N2 C10 C9 -50.1(6) no
C11 N2 C10 C9 129.2(6) no
C10 N2 C11 C12 177.6(5) no
O1 C1 C2 C3 -179.4(5) no
O1 C1 C6 C5 179.9(5) no
C2 C1 C6 C7 175.2(5) no
C4 C5 C6 C7 -178.6(6) no
C1 C6 C7 N1 11.4(9) no
C5 C6 C7 N1 -169.9(6) no
N1 C8 C9 C10 -71.8(7) no
C8 C9 C10 N2 63.1(7) no
N2 C11 C12 C13 174.5(6) no
N2 C11 C12 C17 -7.7(9) no
C11 C12 C13 C14 178.6(6) no
C11 C12 C17 C16 -177.3(5) no
C13 C12 C17 O2 179.1(5) no
C15 C16 C17 O2 -179.7(5) no