##############################################################################
###                                                                        ###
###        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 2.1.    #
#                                                                            #
# 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                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     ?
_journal_date_recd_electronic     2001-10-09
_journal_date_accepted     2001-11-12
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2001
_journal_volume     57
_journal_issue     12
_journal_page_first     m584
_journal_page_last     m586
_journal_paper_category     EM
_publ_contact_author_name     'Cengiz Arici'
_publ_contact_author_address
;
Hacettepe University
Department of Engineering Physics
Beytepe 06532
Ankara
Turkey
;
_publ_contact_author_email     arici@hacettepe.edu.tr
_publ_contact_author_Fax     '90 312 299 20 37'
_publ_contact_author_phone     '90 312 235 25 51'
_publ_section_title
;
{[μ-N,N'-bis(salicylidene)-2,2'-dimethyl-1,3-propanediamine](piperidine)-
copper(II)}dibromozinc(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Svoboda, Ingrid'
;
Strukturforschung, FB Materialwissenschaft
Technische Hochschule Darmstadt
Petersen Str. 23 D-64287
Darmstadt
Germany
;
    'Arıcı, Cengiz'
;
Department of Engineering Physics
Hacettepe University
Beytepe 06532
Ankara
Turkey
;
    'Nazır, Hasan'
;
Department of Chemistry
Ankara University
Tandog̃an 06100
Ankara
Turkey
;
    'Durmus, Zehra'
;
Department of Chemistry
Ankara University
Tandog̃an 06100
Ankara
Turkey
;
    'Atakol, Orhan'
;
Department of Chemistry
Ankara University
Tandog̃an 06100
Ankara
Turkey
;
    'Fuess, Hartmut'
;
Strukturforschung, FB Materialwissenschaft
Technische Hochschule Darmstadt
Petersen Str. 23 D-64287
Darmstadt
Germany
;
data_I
_chemical_formula_moiety     'C24 H31 Br2 Cu N3 O2 Zn'
_chemical_formula_sum     'C24 H31 Br2 Cu N3 O2 Zn'
_chemical_formula_iupac     '[Cu Zn Br2 (C17 H16 N2 O2) (C H3)2 (C5 H11 N)]'
_chemical_formula_weight     682.25
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     10.659(2)
_cell_length_b     14.5500(10)
_cell_length_c     16.992(3)
_cell_angle_alpha     90.00
_cell_angle_beta     97.91(2)
_cell_angle_gamma     90.00
_cell_volume     2610.2(7)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     1.85
_cell_measurement_theta_max     25.97
_cell_measurement_temperature     301(2)
_exptl_crystal_description     'prism'
_exptl_crystal_colour     'light green'
_exptl_crystal_size_max      .35
_exptl_crystal_size_mid      .30
_exptl_crystal_size_min      .25
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.736
_exptl_crystal_density_meas     'not measured'
_exptl_absorpt_coefficient_mu     4.821
_exptl_absorpt_correction_type     'empirical via \y scans'
_exptl_absorpt_process_details     '(Fair, 1990)'
_exptl_absorpt_correction_T_min      .202
_exptl_absorpt_correction_T_max      .300
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength      .71073
_diffrn_measurement_device     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     'ω/2θ scans'
_diffrn_reflns_number     8583
_diffrn_reflns_av_R_equivalents      .041
_diffrn_reflns_theta_max     25.97
_diffrn_reflns_theta_full     25.97
_diffrn_measured_fraction_theta_max     1.0
_diffrn_measured_fraction_theta_full     1.0
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     6
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     0
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_diffrn_standards_number     3
_diffrn_standards_interval_time     120
_diffrn_standards_decay_%     1.2
_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     5111
_reflns_number_gt     3403
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_gt      .038
_refine_ls_wR_factor_ref      .095
_refine_ls_goodness_of_fit_ref     1.10
_refine_ls_number_reflns     5111
_refine_ls_number_parameters     299
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     'calc'
_refine_ls_weighting_details
                  'w = 1/[σ²(Fo²)+(0.0506P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_shift/su_max      .0001
_refine_diff_density_max      .82
_refine_diff_density_min      -.50
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef      .0028(3)
_atom_type_scat_source     'IntTabIV'
_computing_data_collection     'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_cell_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97'
_computing_molecular_graphics     'PLATON (Spek, 2000)'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_calc_attached_atom
    _atom_site_type_symbol
    Cu  .26737(5)  .24855(3)  .38658(3)  .03827(17) Ueq . . Cu
    Zn  .01432(5)  .33604(4)  .31450(4)  .04724(18) Ueq . . Zn
    Br1  -.15362(5)  .37698(4)  .38186(5)  .0752(2) Ueq . . Br
    Br2  -.00582(7)  .36447(4)  .17715(4)  .0739(2) Ueq . . Br
    O1  .0950(3)  .2132(2)  .3395(2)  .0439(8) Ueq . . N
    O2  .1876(3)  .36854(19)  .3681(2)  .0503(9) Ueq . . N
    N1  .3244(3)  .1197(2)  .3859(2)  .0388(9) Ueq . . N
    N2  .4351(3)  .3058(2)  .4167(2)  .0410(9) Ueq . . O
    N3  .2296(4)  .2350(3)  .5169(2)  .0461(10) Ueq . . O
    C1  .0476(4)  .1310(3)  .3183(3)  .0398(10) Ueq . . C
    C2  -.0823(4)  .1221(3)  .2899(3)  .0497(12) Ueq . . C
    C3  -.1330(5)  .0379(4)  .2681(3)  .0566(14) Ueq . . C
    C4  -.0566(5)  -.0409(4)  .2730(3)  .0555(13) Ueq . . C
    C5  .0677(5)  -.0326(3)  .3005(3)  .0482(12) Ueq . . C
    C6  .1237(4)  .0526(3)  .3246(3)  .0389(10) Ueq . . C
    C7  .2559(4)  .0517(3)  .3563(3)  .0415(11) Ueq . . C
    C8  .4517(4)  .0936(3)  .4248(3)  .0493(12) Ueq . . C
    C9  .5573(4)  .1582(3)  .4087(3)  .0473(12) Ueq . . C
    C10  .5457(4)  .2494(3)  .4512(3)  .0511(12) Ueq . . C
    C11  .5604(5)  .1715(4)  .3206(3)  .0622(15) Ueq . . C
    C12  .6831(5)  .1151(4)  .4470(4)  .0740(18) Ueq . . C
    C13  .4578(4)  .3915(3)  .4117(3)  .0462(11) Ueq . . C
    C14  .3697(4)  .4651(3)  .3890(3)  .0419(11) Ueq . . C
    C15  .4205(5)  .5544(3)  .3877(3)  .0536(13) Ueq . . C
    C16  .3435(6)  .6291(3)  .3688(4)  .0608(15) Ueq . . C
    C17  .2155(6)  .6153(3)  .3519(4)  .0603(15) Ueq . . C
    C18  .1621(5)  .5290(3)  .3520(4)  .0577(14) Ueq . . C
    C19  .2400(4)  .4528(3)  .3702(3)  .0451(11) Ueq . . C
    C20  .2374(6)  .3087(5)  .5729(4)  .0799(19) Ueq . . C
    C21  .1109(7)  .3402(6)  .5845(5)  .110(3) Ueq . . C
    C22  .0399(6)  .2659(5)  .6135(4)  .0709(18) Ueq . . C
    C23  .0281(6)  .1957(7)  .5528(5)  .114(3) Ueq . . C
    C24  .1556(6)  .1621(4)  .5433(4)  .0756(17) Ueq . . C
    H2  -.1352  .1749  .2860  .060 Uiso . . H
    H3  -.2209  .0329  .2493  .068 Uiso . . H
    H3A  .3079  .2094  .5359  .055 Uiso . . H
    H4  -.0918  -.0991  .2573  .067 Uiso . . H
    H5  .1194  -.0860  .3038  .058 Uiso . . H
    H7  .2978  -.0058  .3553  .050 Uiso . . H
    H8A  .4713  .0312  .4068  .059 Uiso . . H
    H8B  .4503  .0907  .4828  .059 Uiso . . H
    H10A  .5387  .2370  .5077  .061 Uiso . . H
    H10B  .6240  .2854  .4493  .061 Uiso . . H
    H11A  .6292  .2138  .3127  .093 Uiso . . H
    H11B  .4795  .1972  .2960  .093 Uiso . . H
    H11C  .5747  .1121  .2961  .093 Uiso . . H
    H12A  .6809  .1063  .5040  .111 Uiso . . H
    H12B  .7534  .1561  .4394  .111 Uiso . . H
    H12C  .6950  .0556  .4221  .111 Uiso . . H
    H13  .5440  .4091  .4246  .055 Uiso . . H
    H15  .5094  .5630  .4001  .064 Uiso . . H
    H16  .3783  .6891  .3674  .073 Uiso . . H
    H17  .1618  .6670  .3399  .072 Uiso . . H
    H18  .0730  .5216  .3396  .069 Uiso . . H
    H20A  .2853  .3603  .5535  .096 Uiso . . H
    H20B  .2836  .2877  .6243  .096 Uiso . . H
    H21A  .1182  .3915  .6231  .131 Uiso . . H
    H21B  .0656  .3631  .5335  .131 Uiso . . H
    H22A  -.0449  .2876  .6229  .085 Uiso . . H
    H22B  .0850  .2415  .6640  .085 Uiso . . H
    H23A  -.0137  .2214  .5019  .137 Uiso . . H
    H23B  -.0242  .1444  .5683  .137 Uiso . . H
    H24A  .1979  .1380  .5947  .091 Uiso . . H
    H24B  .1486  .1114  .5042  .091 Uiso . . H
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu Zn . . 3.0800(9) yes
    Cu O1 . . 1.969(3) yes
    Cu O2 . . 1.948(3) yes
    Cu N1 . . 1.972(3) yes
    Cu N2 . . 1.975(3) yes
    Cu N3 . . 2.312(4) yes
    Zn Br1 . . 2.3309(9) yes
    Zn Br2 . . 2.3508(10) yes
    Zn O1 . . 2.003(3) yes
    Zn O2 . . 2.001(3) yes
    N3 H3A . .  .9375 no
    C1 O1 . . 1.328(5) no
    C1 C2 . . 1.409(6) no
    C1 C6 . . 1.395(6) no
    C2 C3 . . 1.369(7) no
    C2 H2 . .  .95 no
    C3 C4 . . 1.402(7) no
    C3 H3 . .  .95 no
    C4 C5 . . 1.348(7) no
    C4 H4 . .  .95 no
    C5 C6 . . 1.411(6) no
    C5 H5 . .  .95 no
    C6 C7 . . 1.438(6) no
    C7 N1 . . 1.290(5) no
    C7 H7 . .  .95 no
    C8 N1 . . 1.475(5) no
    C8 C9 . . 1.520(7) no
    C8 H8A . .  .99 no
    C8 H8B . .  .99 no
    C9 C11 . . 1.514(8) no
    C9 C10 . . 1.524(7) no
    C9 C12 . . 1.541(6) no
    C10 N2 . . 1.488(6) no
    C10 H10A . .  .99 no
    C10 H10B . .  .99 no
    C11 H11A . .  .98 no
    C11 H11B . .  .98 no
    C11 H11C . .  .98 no
    C12 H12A . .  .98 no
    C12 H12B . .  .98 no
    C12 H12C . .  .98 no
    C13 N2 . . 1.274(6) no
    C13 C14 . . 1.442(6) no
    C13 H13 . .  .95 no
    C14 C19 . . 1.388(6) no
    C14 C15 . . 1.409(6) no
    C15 C16 . . 1.373(7) no
    C15 H15 . .  .95 no
    C16 C17 . . 1.370(8) no
    C16 H16 . .  .95 no
    C17 C18 . . 1.379(7) no
    C17 H17 . .  .95 no
    C18 C19 . . 1.394(6) no
    C18 H18 . .  .95 no
    C19 O2 . . 1.346(5) no
    C20 N3 . . 1.428(7) no
    C20 C21 . . 1.463(9) no
    C20 H20A . .  .99 no
    C20 H20B . .  .99 no
    C21 C22 . . 1.445(9) no
    C21 H21A . .  .99 no
    C21 H21B . .  .99 no
    C22 C23 . . 1.444(10) no
    C22 H22A . .  .99 no
    C22 H22B . .  .99 no
    C23 C24 . . 1.474(10) no
    C23 H23A . .  .99 no
    C23 H23B . .  .99 no
    C24 N3 . . 1.431(7) no
    C24 H24A . .  .99 no
    C24 H24B . .  .99 no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O2 Cu O1 . . . 78.84(12) yes
    O2 Cu N1 . . . 168.33(15) yes
    O1 Cu N1 . . . 91.17(13) yes
    O2 Cu N2 . . . 91.32(14) yes
    O1 Cu N2 . . . 167.54(15) yes
    N1 Cu N2 . . . 97.70(15) yes
    O2 Cu N3 . . . 95.80(15) yes
    O1 Cu N3 . . . 95.22(14) yes
    N1 Cu N3 . . . 91.07(15) yes
    N2 Cu N3 . . . 93.34(15) yes
    O2 Cu Zn . . . 39.37(9) yes
    O1 Cu Zn . . . 39.55(9) yes
    N1 Cu Zn . . . 130.12(10) yes
    N2 Cu Zn . . . 129.85(11) yes
    Cu O2 Zn . . . 102.50(13) yes
    O2 Zn O1 . . . 76.80(12) no
    O2 Zn Br1 . . . 116.05(11) no
    O1 Zn Br1 . . . 117.39(10) no
    O2 Zn Br2 . . . 111.29(12) no
    O1 Zn Br2 . . . 110.22(10) no
    Br1 Zn Br2 . . . 118.11(4) no
    O2 Zn Cu . . . 38.13(8) no
    O1 Zn Cu . . . 38.75(8) no
    Br1 Zn Cu . . . 126.87(3) no
    Br2 Zn Cu . . . 115.01(3) no
    O1 C1 C2 . . . 119.7(4) no
    O1 C1 C6 . . . 121.4(4) no
    C2 C1 C6 . . . 118.9(4) no
    C3 C2 C1 . . . 120.6(4) no
    C2 C3 C4 . . . 120.7(4) no
    C5 C4 C3 . . . 118.9(5) no
    C4 C5 C6 . . . 122.3(5) no
    C1 C6 C5 . . . 118.6(4) no
    C1 C6 C7 . . . 124.4(4) no
    C5 C6 C7 . . . 117.0(4) no
    N1 C7 C6 . . . 127.7(4) no
    N1 C8 C9 . . . 114.8(4) no
    C11 C9 C8 . . . 112.0(4) no
    C11 C9 C10 . . . 111.8(4) no
    C8 C9 C10 . . . 110.0(4) no
    C11 C9 C12 . . . 109.5(4) no
    C8 C9 C12 . . . 107.2(4) no
    C10 C9 C12 . . . 106.1(4) no
    N2 C10 C9 . . . 113.9(4) no
    N2 C13 C14 . . . 128.5(4) no
    C19 C14 C15 . . . 119.2(4) no
    C19 C14 C13 . . . 123.9(4) no
    C15 C14 C13 . . . 116.9(4) no
    C16 C15 C14 . . . 121.0(5) no
    C17 C16 C15 . . . 118.7(5) no
    C16 C17 C18 . . . 122.2(5) no
    C17 C18 C19 . . . 119.4(5) no
    O2 C19 C14 . . . 121.3(4) no
    O2 C19 C18 . . . 119.2(4) no
    C14 C19 C18 . . . 119.5(4) no
    N3 C20 C21 . . . 110.8(5) no
    C22 C21 C20 . . . 110.3(6) no
    C21 C22 C23 . . . 106.5(6) no
    C22 C23 C24 . . . 108.8(6) no
    N3 C24 C23 . . . 110.2(5) no
    N3 Cu Zn . . . 99.08(10) no
    C7 N1 C8 . . . 114.4(4) no
    C7 N1 Cu . . . 125.0(3) no
    C8 N1 Cu . . . 120.5(3) no
    C13 N2 C10 . . . 114.7(4) no
    C13 N2 Cu . . . 124.6(3) no
    C10 N2 Cu . . . 120.6(3) no
    C24 N3 C20 . . . 109.3(5) no
    C24 N3 Cu . . . 122.7(3) no
    C20 N3 Cu . . . 124.9(4) no
    C1 O1 Cu . . . 130.1(3) no
    C1 O1 Zn . . . 127.6(3) no
    Cu O1 Zn . . . 101.70(13) no
    C19 O2 Cu . . . 130.0(3) no
    C19 O2 Zn . . . 125.5(3) no
