#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200939.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_2200939
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  m123
_journal_page_last  m124
_publ_section_title
;
A linear trinuclear CaZn~2~ complex with bridging benzoate ligands
;
loop_
_publ_author_name
  'Necefoglu, Hacali'
  'Clegg, William'
  'Scott, Andrew J.'
_chemical_formula_moiety  'C62 H58 Ca N4 O14 Zn2'
_chemical_formula_sum  'C62 H58 Ca N4 O14 Zn2'
_chemical_formula_iupac  '[Ca Zn2 (C7 H5 O2)6 (C10 H14 N2 O)2]'
_chemical_formula_weight  1253.94
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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  16.347(2)
_cell_length_b  10.7691(13)
_cell_length_c  17.647(2)
_cell_angle_alpha  90.00
_cell_angle_beta  107.207(3)
_cell_angle_gamma  90.00
_cell_volume  2967.6(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  160(2)
_exptl_crystal_density_diffrn  1.403
_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  .20197(2)  .19710(3)  .04078(2)  .02835(11) Uani d . 1 . . Zn
  Ca  .0000  .0000  .0000  .02526(19) Uani d S 1 . . Ca
  N1  .31448(15)  .2969(2)  .05654(15)  .0326(6) Uani d . 1 . . N
  C1  .3254(2)  .4128(3)  .0858(2)  .0402(8) Uani d . 1 . . C
  H1  .2846  .4472  .1087  .048 Uiso d R 1 . . H
  C2  .4010(2)  .4774(3)  .0961(2)  .0494(9) Uani d . 1 . . C
  H2  .4008  .5642  .1054  .059 Uiso d R 1 . . H
  C3  .4671(2)  .4218(3)  .0753(2)  .0457(9) Uani d . 1 . . C
  H3  .5205  .4637  .0862  .055 Uiso d R 1 . . H
  C4  .45723(18)  .3021(3)  .04543(18)  .0331(7) Uani d . 1 . . C
  C5  .37961(18)  .2441(3)  .03646(18)  .0326(7) Uani d . 1 . . C
  H5  .3727  .1613  .0171  .039 Uiso d R 1 . . H
  C6  .52377(18)  .2415(3)  .01435(18)  .0329(7) Uani d . 1 . . C
  O1  .52052(14)  .2591(2)  -.05501(13)  .0457(6) Uani d . 1 . . O
  N2  .58412(15)  .1708(2)  .06381(15)  .0336(6) Uani d . 1 . . N
  C7  .64967(18)  .1126(3)  .03345(19)  .0368(7) Uani d . 1 . . C
  H7A  .6241  .0942  -.0237  .044 Uiso d R 1 . . H
  H7B  .6681  .0330  .0613  .044 Uiso d R 1 . . H
  C8  .72458(19)  .1991(3)  .0403(2)  .0421(8) Uani d . 1 . . C
  H8A  .7680  .1551  .0224  .063 Uiso d R 1 . . H
  H8B  .7484  .2208  .0965  .063 Uiso d R 1 . . H
  H8C  .7075  .2750  .0090  .063 Uiso d R 1 . . H
  C9  .5898(2)  .1471(3)  .14682(18)  .0415(8) Uani d . 1 . . C
  H9A  .5614  .2180  .1645  .050 Uiso d R 1 . . H
  H9B  .6505  .1459  .1796  .050 Uiso d R 1 . . H
  C10  .5496(2)  .0237(4)  .1576(2)  .0596(11) Uani d . 1 . . C
  H10A  .4962  .0128  .1146  .089 Uiso d R 1 . . H
  H10B  .5370  .0271  .2085  .089 Uiso d R 1 . . H
  H10C  .5880  -.0464  .1579  .089 Uiso d R 1 . . H
  O2  .13990(12)  .32848(19)  .07535(12)  .0331(5) Uani d . 1 . . O
  O3  .02892(14)  .2024(2)  .03401(14)  .0445(6) Uani d . 1 . . O
  C11  .06069(19)  .3030(3)  .06260(17)  .0305(7) Uani d . 1 . . C
  C12  .00513(17)  .3999(3)  .08220(16)  .0285(6) Uani d . 1 . . C
  C13  .0394(2)  .5109(3)  .11757(19)  .0364(7) Uani d . 1 . . C
  H13  .0994  .5250  .1315  .044 Uiso d R 1 . . H
  C14  -.0128(2)  .5995(3)  .1358(2)  .0462(8) Uani d . 1 . . C
  H14  .0083  .6770  .1593  .055 Uiso d R 1 . . H
  C15  -.1001(2)  .5788(3)  .1178(2)  .0454(9) Uani d . 1 . . C
  H15  -.1370  .6380  .1307  .054 Uiso d R 1 . . H
  C16  -.1344(2)  .4694(3)  .0823(2)  .0429(8) Uani d . 1 . . C
  H16  -.1947  .4582  .0672  .051 Uiso d R 1 . . H
  C17  -.08257(19)  .3798(3)  .06443(18)  .0371(7) Uani d . 1 . . C
  H17  -.1057  .3010  .0450  .044 Uiso d R 1 . . H
  O4  .18972(12)  .14893(19)  -.06907(12)  .0352(5) Uani d . 1 . . O
  O5  .07706(14)  .0230(2)  -.09016(13)  .0449(6) Uani d . 1 . . O
  C18  .13757(18)  .0683(3)  -.10940(17)  .0306(7) Uani d . 1 . . C
  C19  .15360(17)  .0265(3)  -.18477(17)  .0292(6) Uani d . 1 . . C
  C20  .11088(19)  -.0769(3)  -.22417(19)  .0399(8) Uani d . 1 . . C
  H20  .0714  -.1190  -.2031  .048 Uiso d R 1 . . H
  C21  .1268(2)  -.1202(3)  -.2926(2)  .0473(9) Uani d . 1 . . C
  H21  .0957  -.1897  -.3197  .057 Uiso d R 1 . . H
  C22  .1856(2)  -.0579(4)  -.3216(2)  .0487(9) Uani d . 1 . . C
  H22  .2004  -.0875  -.3665  .058 Uiso d R 1 . . H
  C23  .2278(2)  .0450(3)  -.28328(19)  .0453(8) Uani d . 1 . . C
  H23  .2673  .0891  -.3034  .054 Uiso d R 1 . . H
  C24  .21239(19)  .0873(3)  -.21453(18)  .0369(7) Uani d . 1 . . C
  H24  .2407  .1601  -.1895  .044 Uiso d R 1 . . H
  O6  .25188(13)  .0520(2)  .10273(12)  .0367(5) Uani d . 1 . . O
  O7  .12999(13)  -.0504(2)  .09010(13)  .0442(6) Uani d . 1 . . O
  C25  .20928(18)  -.0414(3)  .11458(17)  .0319(7) Uani d . 1 . . C
  C26  .26071(18)  -.1454(3)  .16197(16)  .0309(7) Uani d . 1 . . C
  C27  .2201(2)  -.2521(3)  .17617(19)  .0435(8) Uani d . 1 . . C
  H27  .1595  -.2584  .1561  .052 Uiso d R 1 . . H
  C28  .2677(2)  -.3484(3)  .2199(2)  .0521(9) Uani d . 1 . . C
  H28  .2403  -.4241  .2259  .063 Uiso d R 1 . . H
  C29  .3555(2)  -.3397(3)  .24893(19)  .0463(9) Uani d . 1 . . C
  H29  .3871  -.4007  .2846  .056 Uiso d R 1 . . H
  C30  .3963(2)  -.2341(3)  .23457(19)  .0419(8) Uani d . 1 . . C
  H30  .4571  -.2315  .2496  .050 Uiso d R 1 . . H
  C31  .34922(18)  -.1373(3)  .19134(17)  .0340(7) Uani d . 1 . . C
  H31  .3776  -.0633  .1838  .041 Uiso d 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  .02146(18)  .02655(19)  .0385(2)  -.00234(14)  .01103(14)  -.00277(15)
  Ca  .0171(4)  .0261(4)  .0337(4)  -.0032(3)  .0093(3)  -.0029(3)
  N1  .0243(12)  .0295(14)  .0447(15)  -.0023(11)  .0111(11)  -.0059(11)
  C1  .0341(17)  .0354(18)  .057(2)  -.0060(14)  .0237(15)  -.0112(16)
  C2  .0422(19)  .036(2)  .077(3)  -.0135(16)  .0285(18)  -.0182(18)
  C3  .0315(17)  .045(2)  .064(2)  -.0150(15)  .0195(16)  -.0185(17)
  C4  .0253(15)  .0350(17)  .0377(17)  -.0031(13)  .0071(13)  -.0023(14)
  C5  .0279(15)  .0276(16)  .0431(18)  .0001(13)  .0117(13)  -.0038(14)
  C6  .0249(15)  .0328(17)  .0403(18)  -.0048(13)  .0088(14)  -.0050(14)
  O1  .0388(13)  .0568(16)  .0432(14)  .0108(11)  .0147(11)  .0046(11)
  N2  .0275(13)  .0364(15)  .0370(14)  .0006(11)  .0097(11)  -.0024(12)
  C7  .0283(16)  .0382(19)  .0432(18)  .0051(14)  .0098(14)  -.0066(15)
  C8  .0278(16)  .046(2)  .054(2)  .0000(15)  .0147(15)  -.0032(16)
  C9  .0349(17)  .052(2)  .0353(17)  .0007(16)  .0062(14)  -.0033(16)
  C10  .053(2)  .077(3)  .045(2)  -.020(2)  .0097(18)  .006(2)
  O2  .0273(11)  .0330(12)  .0402(12)  -.0004(9)  .0122(9)  -.0036(9)
  O3  .0447(13)  .0304(13)  .0613(15)  -.0049(11)  .0199(11)  -.0100(11)
  C11  .0327(16)  .0280(17)  .0329(16)  -.0021(13)  .0129(13)  .0006(13)
  C12  .0281(15)  .0284(16)  .0316(15)  .0018(13)  .0130(12)  .0039(13)
  C13  .0316(16)  .0325(17)  .0487(19)  -.0025(14)  .0174(14)  -.0032(15)
  C14  .052(2)  .0306(18)  .063(2)  .0003(16)  .0291(18)  -.0047(17)
  C15  .050(2)  .038(2)  .059(2)  .0131(16)  .0325(18)  .0108(17)
  C16  .0306(17)  .050(2)  .052(2)  .0053(16)  .0186(15)  .0083(17)
  C17  .0304(16)  .0379(19)  .0449(18)  -.0047(14)  .0142(14)  .0001(15)
  O4  .0333(11)  .0318(12)  .0418(12)  -.0026(10)  .0132(10)  -.0040(10)
  O5  .0376(12)  .0562(15)  .0486(14)  -.0097(11)  .0245(11)  -.0083(12)
  C18  .0253(15)  .0306(17)  .0371(17)  .0023(13)  .0110(13)  .0012(13)
  C19  .0226(14)  .0313(17)  .0320(16)  .0019(12)  .0055(12)  .0000(13)
  C20  .0286(16)  .047(2)  .0427(18)  -.0037(15)  .0091(14)  -.0061(16)
  C21  .0410(19)  .051(2)  .0421(19)  .0030(17)  .0001(16)  -.0146(17)
  C22  .046(2)  .066(3)  .0339(18)  .0181(19)  .0103(15)  -.0015(17)
  C23  .0437(19)  .058(2)  .0395(18)  .0077(17)  .0212(16)  .0072(17)
  C24  .0358(17)  .0373(18)  .0406(18)  .0014(14)  .0160(14)  .0032(15)
  O6  .0315(11)  .0323(12)  .0452(13)  .0007(10)  .0097(10)  .0053(10)
  O7  .0243(11)  .0497(15)  .0519(14)  .0000(10)  .0007(10)  .0043(11)
  C25  .0294(16)  .0376(18)  .0283(15)  .0005(14)  .0077(13)  -.0051(13)
  C26  .0312(15)  .0338(17)  .0259(15)  -.0014(13)  .0057(12)  -.0033(13)
  C27  .0372(18)  .046(2)  .0435(19)  -.0085(16)  .0062(15)  .0065(16)
  C28  .060(2)  .043(2)  .047(2)  -.0087(18)  .0058(18)  .0133(17)
  C29  .058(2)  .043(2)  .0325(18)  .0128(18)  .0050(16)  .0059(15)
  C30  .0329(17)  .049(2)  .0415(18)  .0106(16)  .0083(15)  -.0015(16)
  C31  .0290(16)  .0360(18)  .0357(17)  .0020(14)  .0073(13)  -.0001(14)
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 N1 . 2.077(2) yes
  Zn O2 . 1.942(2) yes
  Zn O4 . 1.959(2) yes
  Zn O6 . 1.943(2) yes
  Ca O3 . 2.273(2) yes
  Ca O3 3 2.273(2) .
  Ca O5 . 2.316(2) yes
  Ca O5 3 2.316(2) ?
  Ca O7 . 2.311(2) yes
  Ca O7 3 2.311(2) ?
  N1 C1 . 1.342(4) ?
  N1 C5 . 1.343(4) ?
  C1 C2 . 1.382(4) ?
  C2 C3 . 1.377(5) ?
  C3 C4 . 1.384(4) ?
  C4 C5 . 1.380(4) ?
  C4 C6 . 1.505(4) ?
  C6 O1 . 1.224(4) ?
  C6 N2 . 1.344(4) ?
  N2 C7 . 1.472(4) ?
  N2 C9 . 1.463(4) ?
  C7 C8 . 1.515(4) ?
  C9 C10 . 1.519(5) ?
  O2 C11 . 1.277(3) yes
  O3 C11 . 1.242(3) yes
  C11 C12 . 1.489(4) ?
  C12 C13 . 1.388(4) ?
  C12 C17 . 1.391(4) ?
  C13 C14 . 1.380(4) ?
  C14 C15 . 1.386(5) ?
  C15 C16 . 1.374(5) ?
  C16 C17 . 1.381(4) ?
  O4 C18 . 1.276(3) yes
  O5 C18 . 1.238(3) yes
  C18 C19 . 1.499(4) ?
  C19 C20 . 1.387(4) ?
  C19 C24 . 1.388(4) ?
  C20 C21 . 1.390(4) ?
  C21 C22 . 1.388(5) ?
  C22 C23 . 1.373(5) ?
  C23 C24 . 1.387(4) ?
  O6 C25 . 1.275(4) yes
  O7 C25 . 1.243(3) yes
  C25 C26 . 1.498(4) ?
  C26 C27 . 1.387(4) ?
  C26 C31 . 1.388(4) ?
  C27 C28 . 1.386(5) ?
  C28 C29 . 1.378(5) ?
  C29 C30 . 1.379(5) ?
  C30 C31 . 1.384(4) ?
  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 ?
  C27 H27 .  .950 ?
  C28 H28 .  .950 ?
  C29 H29 .  .950 ?
  C30 H30 .  .950 ?
  C31 H31 .  .950 ?