#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202367.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_2202367
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m864
_journal_page_last  m866
_publ_section_title
;
{2,6-Bis[(4R)-(+)-4-isopropyl-4,5-dihydro-1,3-oxazol-2-yl]pyridine-\k^3^N}
dichlorozinc (II)
;
loop_
_publ_author_name
  'Panosyan, Francis B.'
  'Lough, Alan J.'
  'Chin, Jik'
_chemical_formula_moiety  'C17 H23 Cl2 N3 O2 Zn'
_chemical_formula_sum  'C17 H23 Cl2 N3 O2 Zn'
_chemical_formula_iupac  '[Zn (C17 H23 N3 O2) Cl2]'
_chemical_formula_weight  437.65
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P 1'
_symmetry_space_group_name_Hall  'P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
_cell_length_a  7.43920(10)
_cell_length_b  8.44080(10)
_cell_length_c  8.7411(2)
_cell_angle_alpha  113.0270(10)
_cell_angle_beta  97.0400(10)
_cell_angle_gamma  101.8180(10)
_cell_volume  481.76(2)
_cell_formula_units_Z  1
_cell_measurement_temperature  150.0(10)
_exptl_crystal_density_diffrn  1.509
_diffrn_ambient_temperature  150.0(10)
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
  Zn1 0.337340(11) 0.122450(11) 0.348882(11) 0.02054(10) Uani d . 1 . . Zn
  Cl1 0.15455(8) 0.11054(9) 0.12005(8) 0.02249(14) Uani d . 1 . . Cl
  Cl2 0.55429(9) 0.37385(9) 0.53087(9) 0.02754(16) Uani d . 1 . . Cl
  O1 0.6337(3) -0.2783(3) 0.1869(3) 0.0237(4) Uani d . 1 . . O
  O2 -0.0898(3) -0.0270(3) 0.6062(3) 0.0263(4) Uani d . 1 . . O
  N1 0.5329(3) -0.0340(3) 0.2195(3) 0.0194(4) Uani d . 1 . . N
  N2 0.2726(3) -0.1169(3) 0.3814(3) 0.0183(4) Uani d . 1 . . N
  N3 0.0991(3) 0.1369(3) 0.5054(3) 0.0187(4) Uani d . 1 . . N
  C1 0.6969(4) -0.0142(4) 0.1396(4) 0.0215(5) Uani d . 1 . . C
  H1A 0.8053 0.0829 0.2280 0.026 Uiso calc R 1 . . H
  C2 0.7427(4) -0.1959(4) 0.0946(4) 0.0256(6) Uani d . 1 . . C
  H2A 0.7037 -0.2718 -0.0299 0.031 Uiso calc R 1 . . H
  H2B 0.8793 -0.1776 0.1327 0.031 Uiso calc R 1 . . H
  C3 0.5160(3) -0.1771(3) 0.2397(3) 0.0189(5) Uani d . 1 . . C
  C4 0.3680(4) -0.2384(3) 0.3182(3) 0.0183(5) Uani d . 1 . . C
  C5 0.3230(4) -0.4043(4) 0.3220(3) 0.0239(6) Uani d . 1 . . C
  H5A 0.3945 -0.4868 0.2799 0.029 Uiso calc R 1 . . H
  C6 0.1706(4) -0.4461(4) 0.3890(4) 0.0271(6) Uani d . 1 . . C
  H6A 0.1342 -0.5602 0.3902 0.033 Uiso calc R 1 . . H
  C7 0.0701(4) -0.3223(4) 0.4547(4) 0.0263(6) Uani d . 1 . . C
  H7A -0.0346 -0.3492 0.5015 0.032 Uiso calc R 1 . . H
  C8 0.1288(4) -0.1579(4) 0.4491(3) 0.0197(5) Uani d . 1 . . C
  C9 0.0443(3) -0.0084(3) 0.5199(3) 0.0187(5) Uani d . 1 . . C
  C10 -0.1371(4) 0.1446(4) 0.6660(4) 0.0269(6) Uani d . 1 . . C
  H10A -0.1176 0.2003 0.7918 0.032 Uiso calc R 1 . . H
  H10B -0.2700 0.1275 0.6150 0.032 Uiso calc R 1 . . H
  C11 -0.0018(4) 0.2615(4) 0.6067(4) 0.0192(5) Uani d . 1 . . C
  H11A -0.0765 0.2994 0.5308 0.023 Uiso calc R 1 . . H
  C12 0.6590(4) 0.0310(4) -0.0121(3) 0.0228(5) Uani d . 1 . . C
  H12A 0.7683 0.0194 -0.0677 0.027 Uiso calc R 1 . . H
  C13 0.6550(4) 0.2270(4) 0.0504(4) 0.0298(6) Uani d . 1 . . C
  H13A 0.6304 0.2547 -0.0478 0.045 Uiso calc R 1 . . H
  H13B 0.7769 0.3056 0.1255 0.045 Uiso calc R 1 . . H
  H13C 0.5552 0.2460 0.1134 0.045 Uiso calc R 1 . . H
  C14 0.4822(5) -0.0943(5) -0.1479(4) 0.0324(7) Uani d . 1 . . C
  H14A 0.4881 -0.2184 -0.1854 0.049 Uiso calc R 1 . . H
  H14B 0.4741 -0.0641 -0.2455 0.049 Uiso calc R 1 . . H
  H14C 0.3708 -0.0809 -0.1001 0.049 Uiso calc R 1 . . H
  C15 0.1397(4) 0.4270(4) 0.7513(3) 0.0233(5) Uani d . 1 . . C
  H15A 0.2199 0.4908 0.6977 0.028 Uiso calc R 1 . . H
  C16 0.0369(5) 0.5558(4) 0.8570(4) 0.0335(7) Uani d . 1 . . C
  H16A 0.1293 0.6607 0.9488 0.050 Uiso calc R 1 . . H
  H16B -0.0485 0.4948 0.9063 0.050 Uiso calc R 1 . . H
  H16C -0.0359 0.5942 0.7835 0.050 Uiso calc R 1 . . H
  C17 0.2697(5) 0.3769(5) 0.8622(4) 0.0344(7) Uani d . 1 . . C
  H17A 0.3330 0.2948 0.7905 0.052 Uiso calc R 1 . . H
  H17B 0.1957 0.3182 0.9203 0.052 Uiso calc R 1 . . H
  H17C 0.3642 0.4853 0.9472 0.052 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 0.02111(15) 0.01538(14) 0.02575(16) 0.00556(10) 0.00407(10) 0.00955(11)
  Cl1 0.0189(3) 0.0264(3) 0.0251(3) 0.0074(2) 0.0059(2) 0.0132(3)
  Cl2 0.0210(3) 0.0202(3) 0.0343(3) 0.0044(2) 0.0026(2) 0.0062(3)
  O1 0.0257(9) 0.0217(10) 0.0292(10) 0.0134(8) 0.0128(8) 0.0113(8)
  O2 0.0324(10) 0.0185(9) 0.0354(11) 0.0105(8) 0.0227(9) 0.0127(8)
  N1 0.0206(10) 0.0185(10) 0.0218(10) 0.0076(8) 0.0091(8) 0.0092(8)
  N2 0.0228(10) 0.0162(10) 0.0180(10) 0.0075(8) 0.0071(8) 0.0076(8)
  N3 0.0222(9) 0.0158(10) 0.0195(10) 0.0077(8) 0.0091(8) 0.0063(8)
  C1 0.0185(12) 0.0235(14) 0.0236(13) 0.0073(10) 0.0083(10) 0.0096(11)
  C2 0.0246(12) 0.0288(15) 0.0300(14) 0.0130(11) 0.0138(11) 0.0143(12)
  C3 0.0193(11) 0.0183(12) 0.0192(11) 0.0092(10) 0.0050(9) 0.0059(10)
  C4 0.0232(11) 0.0148(11) 0.0181(11) 0.0067(9) 0.0056(9) 0.0072(9)
  C5 0.0339(14) 0.0182(14) 0.0230(14) 0.0124(12) 0.0100(11) 0.0087(11)
  C6 0.0408(16) 0.0172(12) 0.0296(14) 0.0114(12) 0.0147(12) 0.0128(11)
  C7 0.0328(14) 0.0223(14) 0.0280(13) 0.0080(11) 0.0141(11) 0.0128(11)
  C8 0.0249(12) 0.0171(12) 0.0200(11) 0.0065(10) 0.0095(10) 0.0093(9)
  C9 0.0200(11) 0.0183(12) 0.0184(11) 0.0052(10) 0.0082(9) 0.0074(10)
  C10 0.0288(14) 0.0196(13) 0.0356(14) 0.0096(11) 0.0184(12) 0.0106(11)
  C11 0.0220(12) 0.0163(13) 0.0216(13) 0.0081(10) 0.0105(10) 0.0075(10)
  C12 0.0183(12) 0.0270(14) 0.0250(12) 0.0066(10) 0.0093(10) 0.0118(11)
  C13 0.0271(14) 0.0316(16) 0.0385(16) 0.0103(12) 0.0133(12) 0.0201(14)
  C14 0.0279(14) 0.0373(19) 0.0265(15) 0.0046(13) 0.0051(12) 0.0107(14)
  C15 0.0265(13) 0.0214(13) 0.0210(12) 0.0066(11) 0.0078(10) 0.0074(11)
  C16 0.0411(16) 0.0223(14) 0.0327(15) 0.0096(12) 0.0156(13) 0.0048(12)
  C17 0.0403(17) 0.0353(18) 0.0230(14) 0.0132(15) 0.0014(12) 0.0083(13)
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 N2 . 2.117(2) y
  Zn1 Cl2 . 2.2283(7) y
  Zn1 Cl1 . 2.2316(6) y
  Zn1 N1 . 2.271(2) y
  Zn1 N3 . 2.362(2) y
  O1 C3 . 1.344(3) ?
  O1 C2 . 1.470(3) ?
  O2 C9 . 1.343(3) ?
  O2 C10 . 1.468(3) ?
  N1 C3 . 1.272(4) ?
  N1 C1 . 1.491(3) ?
  N2 C8 . 1.333(3) ?
  N2 C4 . 1.346(3) ?
  N3 C9 . 1.271(4) ?
  N3 C11 . 1.487(3) ?
  C1 C12 . 1.527(4) ?
  C1 C2 . 1.549(4) ?
  C1 H1A . 1.0000 ?
  C2 H2A . 0.9900 ?
  C2 H2B . 0.9900 ?
  C3 C4 . 1.477(4) ?
  C4 C5 . 1.386(4) ?
  C5 C6 . 1.383(4) ?
  C5 H5A . 0.9500 ?
  C6 C7 . 1.392(4) ?
  C6 H6A . 0.9500 ?
  C7 C8 . 1.389(4) ?
  C7 H7A . 0.9500 ?
  C8 C9 . 1.477(4) ?
  C10 C11 . 1.542(4) ?
  C10 H10A . 0.9900 ?
  C10 H10B . 0.9900 ?
  C11 C15 . 1.532(4) ?
  C11 H11A . 1.0000 ?
  C12 C14 . 1.524(4) ?
  C12 C13 . 1.534(4) ?
  C12 H12A . 1.0000 ?
  C13 H13A . 0.9800 ?
  C13 H13B . 0.9800 ?
  C13 H13C . 0.9800 ?
  C14 H14A . 0.9800 ?
  C14 H14B . 0.9800 ?
  C14 H14C . 0.9800 ?
  C15 C17 . 1.521(4) ?
  C15 C16 . 1.532(4) ?
  C15 H15A . 1.0000 ?
  C16 H16A . 0.9800 ?
  C16 H16B . 0.9800 ?
  C16 H16C . 0.9800 ?
  C17 H17A . 0.9800 ?
  C17 H17B . 0.9800 ?
  C17 H17C . 0.9800 ?