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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/08/2000815.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000815
loop_
_publ_author_name
'Hajjem, B.'
'Kallel, A.'
'Svoboda, I.'
'Sakurai, J.'
_publ_section_title
;
 Structure of di(5-β-methylallyl-2-phenyl-1,3-oxazole)zinc(II)
 dichloride
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1002
_journal_page_last               1004
_journal_paper_doi               10.1107/S0108270191013343
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         '2(C13 H13 N1 O1),Cl2 Zn1'
_chemical_formula_sum            'C26 H26 Cl2 N2 O2 Zn'
_chemical_formula_weight         534.79
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.374(3)
_cell_length_b                   12.220(2)
_cell_length_c                   16.278(3)
_cell_volume                     5246.2(14)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.148
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             2208
_cod_data_source_file            bx0556.cif
_cod_data_source_block           bx0556a
_cod_original_cell_volume        5246(2)
_cod_original_formula_sum        'C26 H26 Cl2 N2 O2 Zn1'
_cod_database_code               2000815
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn(1) .0 .0 .0 .04(4)
Cl(1) -.00320(10) .15130(10) .08020(10) .0570(10)
C(1) -.0814(2) .1735(5) -.1214(3) .042(3)
C(2) -.0329(2) .2000(6) -.1419(4) .058(3)
C(3) -.0215(2) .3046(6) -.1696(4) .073(4)
C(4) -.0575(3) .3834(6) -.1758(5) .075(4)
C(5) -.1072(3) .3591(6) -.1558(4) .064(4)
C(6) -.1182(2) .2526(5) -.1282(4) .056(3)
C(7) -.0946(2) .0623(5) -.0992(3) .039(3)
N(8) -.06450(10) -.0142(4) -.0674(3) .039(2)
C(9) -.0923(2) -.1102(5) -.0634(3) .046(3)
C(10) -.1398(2) -.0908(5) -.0901(4) .045(3)
O(11) -.1409(2) .0175(4) -.1133(3) .072(3)
C(12) -.1864(2) -.1640(6) -.0968(5) .066(4)
C(13) -.1739(4) -.2818(9) -.1092(6) .02(9)
C(13A) -.1830(10) -.237(2) -.1680(10) .02(9)
C(14) -.1770(10) -.3490(10) -.0500(10) .03(9)
C(14A) -.2030(10) -.206(2) -.241(2) .04(9)
C(15) -.1640(10) -.323(3) -.192(2) .06(9)
C(15A) -.1470(10) -.330(3) -.179(2) .03(9)
H(2) -.003 .139 -.137 .063(7)
H(3) .017 .324 -.186 .063(7)
H(4) -.047 .465 -.196 .063(7)
H(5) -.137 .420 -.161 .063(7)
H(6) -.157 .232 -.112 .063(7)
H(9) -.078 -.188 -.042 .063(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Zn(1) Cl(1) 2.2640(10)
Zn(1) N(8) 2.031(4)
N(8) C(7) 1.332(7)
N(8) C(9) 1.386(7)
C(7) O(11) 1.360(6)
C(7) C(1) 1.448(7)
C(9) C(10) 1.347(8)
C(10) O(11) 1.376(7)
C(12) C(13) 1.490(10)
C(13) C(14) 1.280(10)
C(13) C(15) 1.46(3)
C(1) C(2) 1.361(7)
C(2) C(3) 1.389(9)
C(3) C(4) 1.358(9)
C(4) C(5) 1.381(9)
C(5) C(6) 1.407(9)
C(6) C(1) 1.374(8)
C(10) C(12) 1.524(7)
C(12) C(13A) 1.46(2)
C(13A) C(14A) 1.35(3)
C(13A) C(15A) 1.49(4)
