#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007103.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_2007103
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  286
_journal_page_last  287
_publ_section_title
;
(Benzoato-O){tris[(2-benzimidazolyl-N^3^)methyl]amine-N}zinc(II) Tetrafluorobora
;
loop_
_publ_author_name
  'Fenton, David E.'
  'Adams, Harry'
  'He, Qing-Yu'
_chemical_formula_sum  'C32 H30 B F4 N7 O3 Zn'
_chemical_formula_iupac  '[Zn (C24 H21 N7) (C7 H5 O2)] B F4 , C H4 O'
_chemical_formula_weight  712.81
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  10.153(3)
_cell_length_b  12.228(3)
_cell_length_c  14.166(3)
_cell_angle_alpha  100.284(14)
_cell_angle_beta  98.644(11)
_cell_angle_gamma  112.866(10)
_cell_volume  1547.0(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.530
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0567
_refine_ls_wR_factor_obs  .1475
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Zn1  .09272(6)  .18281(5)  .31736(4)  .0224(2) Uani d . 1 . Zn
  O1  .3115(4)  .2578(3)  .3555(2)  .0291(8) Uani d . 1 . O
  O2  .3090(4)  .0887(3)  .3946(3)  .0368(9) Uani d . 1 . O
  N1  .0201(4)  .0414(4)  .1941(3)  .0238(10) Uani d . 1 . N
  N2  -.1489(5)  -.1185(4)  .0767(3)  .0275(10) Uani d . 1 . N
  H2A  -.2381(5)  -.1743(4)  .0397(3)  .080 Uiso d R 1 . H
  N3  -.1837(4)  .0859(4)  .2873(3)  .0239(10) Uani d . 1 . N
  N4  -.1382(5)  .3711(4)  .2229(3)  .0271(10) Uani d . 1 . N
  H4A  -.2244(5)  .3771(4)  .2119(3)  .080 Uiso d R 1 . H
  N5  .0302(4)  .3075(4)  .2751(3)  .0229(10) Uani d . 1 . N
  N6  -.1027(5)  .0904(4)  .5473(3)  .0249(10) Uani d . 1 . N
  H6A  -.1837(5)  .0448(4)  .5653(3)  .080 Uiso d R 1 . H
  N7  .0433(4)  .1668(4)  .4509(3)  .0217(10) Uani d . 1 . N
  C1  .0922(5)  -.0135(5)  .1385(3)  .0238(12) Uani d . 1 . C
  C2  .2407(6)  .0192(5)  .1445(4)  .0363(14) Uani d . 1 . C
  H2B  .3147(6)  .0908(5)  .1929(4)  .080 Uiso d R 1 . H
  C3  .2774(7)  -.0563(6)  .0784(4)  .0410(15) Uani d . 1 . C
  H3A  .3793(7)  -.0347(6)  .0797(4)  .080 Uiso d R 1 . H
  C4  .1688(6)  -.1622(5)  .0091(4)  .0367(14) Uani d . 1 . C
  H4B  .1981(6)  -.2153(5)  -.0324(4)  .080 Uiso d R 1 . H
  C5  .0219(6)  -.1922(5)  -.0002(4)  .0318(13) Uani d . 1 . C
  H5A  -.0531(6)  -.2625(5)  -.0494(4)  .080 Uiso d R 1 . H
  C6  -.0135(6)  -.1146(5)  .0653(3)  .0257(12) Uani d . 1 . C
  C7  -.1221(6)  -.0236(5)  .1537(3)  .0248(12) Uani d . 1 . C
  C8  -.2415(5)  .0066(5)  .1860(4)  .0281(12) Uani d . 1 . C
  H8A  -.2722(5)  .0484(5)  .1422(4)  .080 Uiso d R 1 . H
  H8B  -.3255(5)  -.0670(5)  .1834(4)  .080 Uiso d R 1 . H
  C9  -.2189(5)  .1928(5)  .3002(4)  .0292(12) Uani d . 1 . C
  H9A  -.2144(5)  .2227(5)  .3686(4)  .080 Uiso d R 1 . H
  H9B  -.3167(5)  .1694(5)  .2623(4)  .080 Uiso d R 1 . H
  C10  -.1091(5)  .2914(4)  .2659(3)  .0225(11) Uani d . 1 . C
  C11  -.0092(6)  .4438(5)  .1989(4)  .0306(13) Uani d . 1 . C
  C12  .0188(7)  .5343(6)  .1471(4)  .045(2) Uani d . 1 . C
  H12A  -.0541(7)  .5617(6)  .1246(4)  .080 Uiso d R 1 . H
  C13  .1590(8)  .5814(6)  .1306(5)  .065(2) Uani d . 1 . C
  H13A  .1843(8)  .6433(6)  .0948(5)  .080 Uiso d R 1 . H
  C14  .2670(7)  .5425(7)  .1652(5)  .061(2) Uani d . 1 . C
  H14A  .3624(7)  .5776(7)  .1516(5)  .080 Uiso d R 1 . H
  C15  .2371(6)  .4549(5)  .2176(4)  .0375(14) Uani d . 1 . C
  H15A  .3098(6)  .4283(5)  .2422(4)  .080 Uiso d R 1 . H
  C16  .0957(6)  .4055(5)  .2331(4)  .0272(12) Uani d . 1 . C
  C17  -.2122(5)  .0206(5)  .3639(4)  .0274(12) Uani d . 1 . C
  H17A  -.2162(5)  -.0598(5)  .3415(4)  .080 Uiso d R 1 . H
  H17B  -.3048(5)  .0116(5)  .3782(4)  .080 Uiso d R 1 . H
  C18  -.0890(5)  .0925(4)  .4543(4)  .0217(12) Uani d . 1 . C
  C19  .0314(6)  .1726(4)  .6102(4)  .0235(12) Uani d . 1 . C
  C20  .0782(6)  .2128(5)  .7132(4)  .0324(13) Uani d . 1 . C
  H20A  .0140(6)  .1801(5)  .7545(4)  .080 Uiso d R 1 . H
  C21  .2212(6)  .2994(5)  .7531(4)  .0358(14) Uani d . 1 . C
  H21A  .2566(6)  .3311(5)  .8236(4)  .080 Uiso d R 1 . H
  C22  .3156(6)  .3440(5)  .6933(4)  .0340(14) Uani d . 1 . C
  H22A  .4158(6)  .4019(5)  .7238(4)  .080 Uiso d R 1 . H
  C23  .2684(6)  .3060(5)  .5907(4)  .0277(12) Uani d . 1 . C
  H23A  .3332(6)  .3384(5)  .5497(4)  .080 Uiso d R 1 . H
  C24  .1237(5)  .2190(4)  .5497(3)  .0213(11) Uani d . 1 . C
  C25  .3738(5)  .1983(5)  .3953(4)  .0260(12) Uani d . 1 . C
  C26  .5342(5)  .2701(5)  .4444(4)  .0263(12) Uani d . 1 . C
  C27  .6185(6)  .3796(5)  .4246(4)  .0334(13) Uani d . 1 . C
  H27A  .5748(6)  .4089(5)  .3759(4)  .080 Uiso d R 1 . H
  C28  .7650(6)  .4445(5)  .4726(5)  .044(2) Uani d . 1 . C
  H28A  .8229(6)  .5204(5)  .4587(5)  .080 Uiso d R 1 . H
  C29  .8294(6)  .4046(6)  .5415(4)  .043(2) Uani d . 1 . C
  H29A  .9317(6)  .4514(6)  .5744(4)  .080 Uiso d R 1 . H
  C30  .7475(6)  .2970(6)  .5633(4)  .040(2) Uani d . 1 . C
  H30A  .7929(6)  .2706(6)  .6135(4)  .080 Uiso d R 1 . H
  C31  .5994(6)  .2274(5)  .5135(4)  .0324(13) Uani d . 1 . C
  H31A  .5432(6)  .1501(5)  .5259(4)  .080 Uiso d R 1 . H
  B1  .5278(7)  .2914(7)  .0646(5)  .053(2) Uani d D 1 . B
  F1A  .3923(15)  .2894(18)  .0784(12)  .078(5) Uani d PDU  .48(2) 1 F
  F2A  .5133(14)  .2461(16)  -.0330(9)  .084(4) Uani d PDU  .48(2) 1 F
  F3A  .6354(16)  .4076(11)  .0986(14)  .109(8) Uani d PDU  .48(2) 1 F
  F4A  .5581(10)  .2067(13)  .1112(13)  .083(6) Uani d PDU  .48(2) 1 F
  F1B  .4049(15)  .3114(15)  .0336(16)  .113(8) Uani d PDU  .52(2) 2 F
  F2B  .5063(13)  .1797(13)  .0074(13)  .104(6) Uani d PDU  .52(2) 2 F
  F3B  .6591(14)  .3769(15)  .0535(16)  .127(8) Uani d PDU  .52(2) 2 F
  F4B  .5548(8)  .2934(16)  .1621(6)  .067(4) Uani d PDU  .52(2) 2 F
  O1S  .5332(12)  .0357(10)  .6810(7)  .196(4) Uiso d . 1 . O
  H1S  .5925(12)  .0146(10)  .6592(7)  .080 Uiso d R 1 . H
  C1S  .6154(17)  .1588(15)  .7502(11)  .194(6) Uiso d . 1 . C
  H1S1  .585(11)  .159(4)  .811(4)  .291 Uiso calc R 1 . H
  H1S2  .596(12)  .218(2)  .722(4)  .291 Uiso calc R 1 . H
  H1S3  .719(2)  .180(5)  .763(8)  .291 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
  Zn1  .0188(3)  .0233(4)  .0220(4)  .0079(3)  .0033(2)  .0023(2)
  O1  .020(2)  .032(2)  .029(2)  .007(2)  .0044(15)  .003(2)
  O2  .027(2)  .029(2)  .046(2)  .003(2)  .014(2)  .007(2)
  N1  .020(2)  .023(2)  .023(2)  .009(2)  .002(2)  .000(2)
  N2  .026(3)  .030(3)  .019(2)  .009(2)  .000(2)  .001(2)
  N3  .024(2)  .021(2)  .022(2)  .009(2)  .003(2)  .000(2)
  N4  .030(3)  .029(3)  .024(2)  .017(2)  .004(2)  .003(2)
  N5  .024(2)  .024(2)  .019(2)  .011(2)  .003(2)  .001(2)
  N6  .029(3)  .022(2)  .026(3)  .011(2)  .011(2)  .007(2)
  N7  .021(2)  .018(2)  .022(2)  .007(2)  .004(2)  .002(2)
  C1  .030(3)  .029(3)  .016(3)  .016(3)  .008(2)  .004(2)
  C2  .031(3)  .044(4)  .030(3)  .017(3)  .007(2)  -.002(3)
  C3  .039(4)  .053(4)  .032(3)  .022(3)  .012(3)  .003(3)
  C4  .049(4)  .047(4)  .028(3)  .033(3)  .013(3)  .010(3)
  C5  .048(4)  .034(3)  .016(3)  .022(3)  .007(2)  .004(2)
  C6  .031(3)  .030(3)  .020(3)  .014(3)  .007(2)  .009(2)
  C7  .030(3)  .027(3)  .015(3)  .013(3)  .002(2)  .003(2)
  C8  .021(3)  .032(3)  .024(3)  .009(3)  -.001(2)  -.001(2)
  C9  .021(3)  .031(3)  .034(3)  .014(3)  .002(2)  .001(2)
  C10  .025(3)  .025(3)  .016(3)  .012(2)  .003(2)  -.001(2)
  C11  .033(3)  .029(3)  .023(3)  .011(3)  -.001(2)  .002(2)
  C12  .046(4)  .045(4)  .045(4)  .019(3)  .002(3)  .023(3)
  C13  .053(5)  .059(5)  .082(5)  .014(4)  .004(4)  .050(4)
  C14  .039(4)  .071(5)  .076(5)  .013(4)  .015(3)  .050(4)
  C15  .028(3)  .033(3)  .046(4)  .007(3)  .003(3)  .016(3)
  C16  .029(3)  .026(3)  .019(3)  .007(3)  .000(2)  .003(2)
  C17  .022(3)  .029(3)  .028(3)  .008(2)  .007(2)  .006(2)
  C18  .022(3)  .018(3)  .026(3)  .009(2)  .007(2)  .006(2)
  C19  .029(3)  .022(3)  .023(3)  .014(2)  .006(2)  .007(2)
  C20  .043(4)  .029(3)  .029(3)  .017(3)  .011(3)  .010(2)
  C21  .044(4)  .037(3)  .025(3)  .018(3)  .004(3)  .004(3)
  C22  .033(3)  .028(3)  .031(3)  .010(3)  -.001(3)  .001(2)
  C23  .029(3)  .025(3)  .025(3)  .009(3)  .003(2)  .005(2)
  C24  .026(3)  .019(3)  .019(3)  .010(2)  .005(2)  .006(2)
  C25  .023(3)  .029(3)  .024(3)  .010(3)  .011(2)  -.001(2)
  C26  .023(3)  .029(3)  .027(3)  .013(3)  .008(2)  .000(2)
  C27  .022(3)  .022(3)  .052(4)  .008(3)  .008(3)  .003(3)
  C28  .024(3)  .024(3)  .071(4)  .005(3)  .005(3)  -.001(3)
  C29  .024(3)  .037(4)  .049(4)  .010(3)  -.001(3)  -.018(3)
  C30  .037(4)  .059(4)  .028(3)  .032(3)  .002(3)  -.003(3)
  C31  .029(3)  .039(3)  .031(3)  .020(3)  .008(2)  .002(3)
  B1  .035(5)  .054(6)  .055(6)  .010(4)  -.007(4)  .015(4)
  F1A  .030(5)  .106(12)  .087(10)  .037(7)  .000(6)  -.007(7)
  F2A  .064(7)  .093(11)  .067(8)  .026(8)  -.006(5)  -.013(6)
  F3A  .040(7)  .031(6)  .192(16)  .013(5)  -.057(8)  -.051(8)
  F4A  .038(5)  .060(9)  .130(13)  -.002(5)  -.009(6)  .053(10)
  F1B  .045(8)  .068(7)  .169(18)  -.004(6)  -.060(9)  .034(10)
  F2B  .063(7)  .103(11)  .096(12)  .006(7)  .027(7)  -.034(9)
  F3B  .051(7)  .094(11)  .196(17)  -.020(8)  -.029(9)  .110(12)
  F4B  .037(4)  .114(11)  .043(6)  .028(5)  -.003(3)  .027(6)
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
  Zn1 O1 . 1.987(3) y
  Zn1 N5 . 2.013(4) y
  Zn1 N1 . 2.031(4) y
  Zn1 N7 . 2.052(4) y
  Zn1 N3 . 2.518(4) y
  Zn1 O2 . 3.005(4) y
  O1 C25 . 1.282(6) y
  O2 C25 . 1.239(6) ?
  N1 C7 . 1.320(6) ?
  N1 C1 . 1.405(6) ?
  N2 C7 . 1.350(6) ?
  N2 C6 . 1.392(7) ?
  N3 C17 . 1.457(6) ?
  N3 C8 . 1.467(6) ?
  N3 C9 . 1.471(6) ?
  N4 C10 . 1.338(6) ?
  N4 C11 . 1.399(6) ?
  N5 C10 . 1.332(6) ?
  N5 C16 . 1.410(6) ?
  N6 C18 . 1.348(6) ?
  N6 C19 . 1.382(6) ?
  N7 C18 . 1.311(6) ?
  N7 C24 . 1.402(6) ?
  C1 C2 . 1.387(7) ?
  C1 C6 . 1.390(7) ?
  C2 C3 . 1.389(8) ?
  C3 C4 . 1.403(8) ?
  C4 C5 . 1.369(8) ?
  C5 C6 . 1.393(7) ?
  C7 C8 . 1.506(7) ?
  C9 C10 . 1.504(7) ?
  C11 C16 . 1.380(7) ?
  C11 C12 . 1.397(7) ?
  C12 C13 . 1.387(9) ?
  C13 C14 . 1.412(9) ?
  C14 C15 . 1.375(8) ?
  C15 C16 . 1.393(7) ?
  C17 C18 . 1.497(7) ?
  C19 C24 . 1.392(7) ?
  C19 C20 . 1.397(7) ?
  C20 C21 . 1.376(8) ?
  C21 C22 . 1.391(8) ?
  C22 C23 . 1.390(7) ?
  C23 C24 . 1.391(7) ?
  C25 C26 . 1.496(7) ?
  C26 C27 . 1.385(7) ?
  C26 C31 . 1.387(7) ?
  C27 C28 . 1.375(8) ?
  C28 C29 . 1.357(8) ?
  C29 C30 . 1.375(8) ?
  C30 C31 . 1.398(8) ?
  B1 F2A . 1.358(13) ?
  B1 F3A . 1.355(13) ?
  B1 F4B . 1.361(10) ?
  B1 F2B . 1.375(13) ?
  B1 F1B . 1.387(14) ?
  B1 F3B . 1.391(13) ?
  B1 F1A . 1.411(13) ?
  B1 F4A . 1.425(10) ?
  O1S C1S . 1.47(2) ?