#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/71/2007103.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
loop_
_publ_author_name
'Fenton, David E.'
'Adams, Harry'
'He, Qing-Yu'
_publ_section_title
;
(Benzoato-O){tris[(2-benzimidazolyl-N^3^)methyl]amine-N}zinc(II) Tetrafluorobora
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              286
_journal_page_last               287
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Zn (C24 H21 N7) (C7 H5 O2)] B F4 , C H4 O'
_chemical_formula_sum            'C32 H30 B F4 N7 O3 Zn'
_chemical_formula_weight         712.81
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.284(14)
_cell_angle_beta                 98.644(11)
_cell_angle_gamma                112.866(10)
_cell_formula_units_Z            2
_cell_length_a                   10.153(3)
_cell_length_b                   12.228(3)
_cell_length_c                   14.166(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1547.0(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.530
_refine_ls_R_factor_obs          .0567
_refine_ls_wR_factor_obs         .1475
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2007103
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 .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_
_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_
_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) ?