#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200938.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2200938
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  m121
_journal_page_last  m122
_publ_section_title
;
Tetrakis(\m-benzoato)bis[(N,N-diethylnicotinamide)zinc(II)]
;
loop_
_publ_author_name
  'Necefoglu, Hacali'
  'Clegg, William'
  'Scott, Andrew J.'
_chemical_formula_moiety  'C48 H48 N4 O10 Zn2'
_chemical_formula_sum  'C48 H48 N4 O10 Zn2'
_chemical_formula_iupac  '[Zn2 (C7 H5 O2)4 (C10 H14 N2 O)2]'
_chemical_formula_weight  971.64
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  19.5680(19)
_cell_length_b  10.6989(10)
_cell_length_c  21.617(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  4525.6(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  160(2)
_exptl_crystal_density_diffrn  1.426
_diffrn_ambient_temperature  160(2)
loop_
_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
_atom_site_type_symbol
  Zn  .560102(10)  .566370(19)  .481129(9)  .02554(8) Uani d . 1 . . Zn
  N1  .63461(7)  .67277(13)  .44297(7)  .0260(3) Uani d . 1 . . N
  C1  .63995(9)  .79616(17)  .45364(9)  .0298(4) Uani d . 1 . . C
  H1  .6112  .8336  .4838  .036 Uiso calc R 1 . . H
  C2  .68588(10)  .86979(17)  .42214(9)  .0336(4) Uani d . 1 . . C
  H2  .6887  .9568  .4306  .040 Uiso calc R 1 . . H
  C3  .72797(9)  .81603(17)  .37801(9)  .0314(4) Uani d . 1 . . C
  H3  .7591  .8659  .3550  .038 Uiso calc R 1 . . H
  C4  .72399(9)  .68788(16)  .36791(8)  .0267(4) Uani d . 1 . . C
  C5  .67585(9)  .62079(16)  .40094(8)  .0263(4) Uani d . 1 . . C
  H5  .6719  .5336  .3934  .032 Uiso calc R 1 . . H
  C6  .76254(10)  .62152(17)  .31765(8)  .0302(4) Uani d . 1 . . C
  O1  .73000(7)  .54980(12)  .28417(6)  .0383(3) Uani d . 1 . . O
  N2  .82950(8)  .64603(16)  .30974(7)  .0347(4) Uani d . 1 . . N
  C7  .87344(10)  .70831(19)  .35534(10)  .0381(5) Uani d . 1 . . C
  H7A  .8459  .7282  .3925  .046 Uiso calc R 1 . . H
  H7B  .8899  .7882  .3377  .046 Uiso calc R 1 . . H
  C8  .93473(10)  .6299(2)  .37465(11)  .0443(5) Uani d . 1 . . C
  H8A  .9590  .6719  .4084  .066 Uiso calc R 1 . . H
  H8B  .9656  .6197  .3393  .066 Uiso calc R 1 . . H
  H8C  .9191  .5476  .3886  .066 Uiso calc R 1 . . H
  C9  .86106(12)  .6020(2)  .25174(10)  .0505(6) Uani d . 1 . . C
  H9A  .8500  .5124  .2458  .061 Uiso calc R 1 . . H
  H9B  .9113  .6097  .2551  .061 Uiso calc R 1 . . H
  C10  .83693(14)  .6743(3)  .19640(11)  .0663(8) Uani d . 1 . . C
  H10A  .8614  .6456  .1595  .099 Uiso calc R 1 . . H
  H10B  .8458  .7635  .2028  .099 Uiso calc R 1 . . H
  H10C  .7878  .6611  .1908  .099 Uiso calc R 1 . . H
  O2  .48325(7)  .69643(13)  .47514(6)  .0379(3) Uani d . 1 . . O
  O3  .38838(7)  .59680(13)  .50390(7)  .0396(3) Uani d . 1 . . O
  C11  .41960(10)  .68954(18)  .48215(8)  .0291(4) Uani d . 1 . . C
  C12  .37798(9)  .80002(17)  .46178(8)  .0292(4) Uani d . 1 . . C
  C13  .41007(11)  .90458(19)  .43798(9)  .0381(5) Uani d . 1 . . C
  H13  .4586  .9087  .4372  .046 Uiso calc R 1 . . H
  C14  .37191(13) 1.0030(2)  .41535(10)  .0496(6) Uani d . 1 . . C
  H14  .3942 1.0743  .3987  .059 Uiso calc R 1 . . H
  C15  .30160(14)  .9982(2)  .41680(11)  .0539(6) Uani d . 1 . . C
  H15  .2757 1.0661  .4009  .065 Uiso calc R 1 . . H
  C16  .26849(12)  .8952(2)  .44127(10)  .0498(6) Uani d . 1 . . C
  H16  .2200  .8924  .4426  .060 Uiso calc R 1 . . H
  C17  .30678(10)  .7960(2)  .46387(9)  .0374(5) Uani d . 1 . . C
  H17  .2844  .7250  .4808  .045 Uiso calc R 1 . . H
  O4  .56982(7)  .60802(15)  .57151(6)  .0406(3) Uani d . 1 . . O
  O5  .47506(7)  .50770(13)  .60018(6)  .0380(3) Uani d . 1 . . O
  C18  .52625(10)  .57482(16)  .61110(9)  .0297(4) Uani d . 1 . . C
  C19  .53511(9)  .62254(17)  .67583(8)  .0290(4) Uani d . 1 . . C
  C20  .58731(11)  .70568(18)  .68966(9)  .0370(4) Uani d . 1 . . C
  H20  .6198  .7272  .6588  .044 Uiso calc R 1 . . H
  C21  .59224(13)  .7576(2)  .74836(11)  .0482(6) Uani d . 1 . . C
  H21  .6276  .8156  .7575  .058 Uiso calc R 1 . . H
  C22  .54567(13)  .7246(2)  .79333(11)  .0520(6) Uani d . 1 . . C
  H22  .5486  .7610  .8333  .062 Uiso calc R 1 . . H
  C23  .49472(12)  .6389(2)  .78053(9)  .0463(5) Uani d . 1 . . C
  H23  .4634  .6150  .8120  .056 Uiso calc R 1 . . H
  C24  .48923(11)  .58776(19)  .72190(9)  .0355(4) Uani d . 1 . . C
  H24  .4542  .5290  .7131  .043 Uiso calc R 1 . . H
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
  Zn  .02454(13)  .02756(14)  .02451(13)  -.00250(8)  .00191(8)  .00215(8)
  N1  .0250(7)  .0262(7)  .0266(8)  -.0004(6)  .0011(6)  .0002(6)
  C1  .0287(9)  .0293(9)  .0315(10)  .0015(8)  .0018(8)  -.0030(8)
  C2  .0337(10)  .0227(9)  .0445(11)  -.0014(8)  .0005(9)  -.0021(8)
  C3  .0281(9)  .0266(9)  .0393(11)  -.0021(7)  .0029(8)  .0055(8)
  C4  .0255(9)  .0269(9)  .0277(9)  .0016(7)  .0003(7)  .0029(7)
  C5  .0271(9)  .0242(9)  .0275(9)  .0000(7)  .0002(7)  .0019(7)
  C6  .0356(10)  .0270(9)  .0282(9)  .0021(8)  .0047(8)  .0054(8)
  O1  .0440(8)  .0353(7)  .0354(7)  -.0010(6)  .0031(6)  -.0039(6)
  N2  .0327(8)  .0421(9)  .0292(8)  .0046(7)  .0090(7)  .0026(7)
  C7  .0316(10)  .0397(11)  .0430(11)  -.0025(8)  .0077(9)  -.0013(9)
  C8  .0321(11)  .0456(12)  .0551(14)  -.0013(9)  .0003(9)  .0006(11)
  C9  .0448(12)  .0719(15)  .0348(12)  .0084(12)  .0130(10)  -.0020(11)
  C10  .0592(15)  .107(2)  .0325(12)  -.0148(15)  .0060(11)  .0093(13)
  O2  .0306(7)  .0371(8)  .0460(8)  .0062(6)  .0031(6)  .0034(6)
  O3  .0376(8)  .0320(7)  .0492(9)  .0019(6)  .0001(7)  .0096(7)
  C11  .0331(10)  .0308(10)  .0234(9)  .0042(8)  -.0003(7)  -.0032(7)
  C12  .0346(10)  .0307(10)  .0222(8)  .0058(8)  .0014(7)  -.0009(7)
  C13  .0446(12)  .0355(10)  .0342(11)  .0039(9)  .0055(9)  .0007(9)
  C14  .0710(16)  .0357(11)  .0420(12)  .0120(11)  .0089(11)  .0077(10)
  C15  .0718(16)  .0502(14)  .0395(12)  .0329(13)  .0016(11)  .0055(11)
  C16  .0432(13)  .0641(15)  .0421(12)  .0224(11)  -.0023(10)  .0006(11)
  C17  .0355(10)  .0439(12)  .0329(10)  .0057(9)  .0006(8)  .0012(9)
  O4  .0348(7)  .0605(9)  .0264(7)  -.0044(7)  .0006(6)  -.0008(7)
  O5  .0456(8)  .0382(8)  .0303(7)  -.0103(7)  -.0046(6)  -.0020(6)
  C18  .0335(10)  .0270(9)  .0287(10)  .0069(8)  -.0032(8)  .0025(7)
  C19  .0347(9)  .0279(9)  .0244(9)  .0061(8)  -.0059(8)  .0010(7)
  C20  .0435(11)  .0327(10)  .0347(10)  .0005(9)  -.0091(9)  .0044(9)
  C21  .0608(15)  .0386(11)  .0453(12)  .0003(11)  -.0242(12)  -.0047(10)
  C22  .0724(16)  .0527(14)  .0309(11)  .0150(12)  -.0171(11)  -.0102(10)
  C23  .0560(14)  .0571(14)  .0256(10)  .0176(11)  -.0004(10)  .0038(9)
  C24  .0384(11)  .0383(10)  .0299(10)  .0061(9)  -.0027(8)  .0041(8)
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
  Zn Zn 5_666 2.8662(4) ?
  Zn N1 . 2.0254(14) yes
  Zn O2 . 2.0530(13) yes
  Zn O3 5_666 2.0417(14) yes
  Zn O4 . 2.0130(14) yes
  Zn O5 5_666 2.0471(13) yes
  N1 C1 . 1.344(2) ?
  N1 C5 . 1.336(2) ?
  C1 C2 . 1.375(3) ?
  C2 C3 . 1.385(3) ?
  C3 C4 . 1.391(2) ?
  C4 C5 . 1.383(2) ?
  C4 C6 . 1.501(2) ?
  C6 O1 . 1.232(2) ?
  C6 N2 . 1.347(2) ?
  N2 C7 . 1.468(3) ?
  N2 C9 . 1.475(3) ?
  C7 C8 . 1.522(3) ?
  C9 C10 . 1.501(3) ?
  O2 C11 . 1.257(2) yes
  O3 Zn 5_666 2.0417(14) ?
  O3 C11 . 1.256(2) yes
  C11 C12 . 1.501(3) ?
  C12 C13 . 1.382(3) ?
  C12 C17 . 1.395(3) ?
  C13 C14 . 1.380(3) ?
  C14 C15 . 1.377(4) ?
  C15 C16 . 1.384(4) ?
  C16 C17 . 1.388(3) ?
  O4 C18 . 1.259(2) yes
  O5 Zn 5_666 2.0471(13) ?
  O5 C18 . 1.255(2) yes
  C18 C19 . 1.500(3) ?
  C19 C20 . 1.387(3) ?
  C19 C24 . 1.391(3) ?
  C20 C21 . 1.389(3) ?
  C21 C22 . 1.378(4) ?
  C22 C23 . 1.383(4) ?
  C23 C24 . 1.385(3) ?
  C1 H1 .  .950 ?
  C2 H2 .  .950 ?
  C3 H3 .  .950 ?
  C5 H5 .  .950 ?
  C7 H7A .  .990 ?
  C7 H7B .  .990 ?
  C8 H8A .  .980 ?
  C8 H8B .  .980 ?
  C8 H8C .  .980 ?
  C9 H9A .  .990 ?
  C9 H9B .  .990 ?
  C10 H10A .  .980 ?
  C10 H10B .  .980 ?
  C10 H10C .  .980 ?
  C13 H13 .  .950 ?
  C14 H14 .  .950 ?
  C15 H15 .  .950 ?
  C16 H16 .  .950 ?
  C17 H17 .  .950 ?
  C20 H20 .  .950 ?
  C21 H21 .  .950 ?
  C22 H22 .  .950 ?
  C23 H23 .  .950 ?
  C24 H24 .  .950 ?