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#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/09/2100953.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_2100953
loop_
_publ_author_name
'Alcock, N. W.'
'Ravindran, M.'
'Willey, G. R.'
_publ_section_title
;
 Preparations and structural correlations for the complexes of
 <i>M</i>^III^ halides (<i>M</i> = As, Sb, Bi) with crown ethers:
 structures of AsCl~3~.12-crown-4, AsCl~3~.15-crown-5,
 SbCl~3~.12-crown-4 and BiCl~3~.15-crown-5 and an evaluation of
 relative binding strengths for crown ligands
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              507
_journal_page_last               514
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C8 H16 O4,Cl3 Sb'
_chemical_formula_sum            'C8 H16 Cl3 O4 Sb'
_chemical_formula_weight         404.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2ya'
_symmetry_space_group_name_H-M   'P 1 a 1'
_cell_angle_beta                 90.49(5)
_cell_formula_units_Z            4
_cell_length_a                   14.988(9)
_cell_length_b                   7.938(3)
_cell_length_c                   12.022(9)
_cell_volume                     1430
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.250
_exptl_crystal_density_diffrn    1.88
_[local]_cod_data_source_file    ha0112.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sb(1) .1152 -.0072(3) .2473 .0320(10)
Sb(2) .88458(11) .4912(3) .75219(17) .0410(10)
Cl(11) -.0085(9) -.2221(13) .2470(14) .071(3)
Cl(12) .1966(8) -.1608(12) .3879(10) .066(3)
Cl(13) .1906(9) -.1422(16) .0975(10) .066(3)
Cl(21) .9995(8) .2957(13) .7635(11) .060(3)
Cl(22) .8072(12) .3443(18) .6095(15) .113(5)
Cl(23) .8085(12) .3538(16) .9054(14) .095(4)
O(11) .0054(14) .195(2) .3655(14) .035(4)
O(12) .183(3) .256(5) .385(3) .108(6)
O(13) .190(2) .299(3) .152(3) .099(6)
O(14) .0020(17) .198(2) .133(2) .047(5)
C(11) .045(2) .267(4) .469(3) .064(7)
C(12) .127(2) .364(4) .433(3) .064(7)
C(13) .251(2) .341(4) .319(3) .052(6)
C(14) .242(3) .374(4) .226(3) .076(8)
C(15) .121(4) .374(6) .076(4) .119(10)
C(16) .039(2) .351(3) .087(2) .048(6)
C(17) -.061(4) .266(7) .202(4) .131(10)
C(18) -.054(3) .315(4) .306(3) .082(8)
O(21) .993(2) .715(5) .874(3) .115(6)
O(22) 1.011(3) .695(5) .620(4) .162(6)
O(23) .8184(16) .776(2) .633(2) .059(5)
O(24) .8130(18) .768(2) .873(3) .073(5)
C(21) 1.080(3) .723(4) .807(3) .064(7)
C(22) 1.075(3) .743(5) .701(4) .096(9)
C(23) .977(4) .814(6) .567(4) .128(10)
C(24) .889(5) .829(8) .567(6) .207(11)
C(25) .787(4) .899(6) .682(4) .113(9)
C(26) .794(3) .924(4) .807(3) .073(8)
C(27) .862(3) .820(4) .957(3) .076(8)
C(28) .960(6) .801(8) .954(6) .231(11)
H(11a) .0036 .3399 .5051 ?
H(11b) .0619 .1772 .5189 ?
H(12a) .1555 .4107 .4979 ?
H(12b) .1096 .4527 .3835 ?
H(13a) .3030 .2692 .3217 ?
H(13b) .2643 .4443 .3573 ?
H(14a) .2206 .4882 .2267 ?
H(14b) .3003 .3710 .1937 ?
H(15a) .1352 .3316 .0029 ?
H(15b) .1314 .4934 .0774 ?
H(16a) .0184 .4412 .1336 ?
H(16b) .0122 .3639 .0138 ?
H(17a) -.1018 .1742 .2087 ?
H(17b) -.0880 .3554 .1599 ?
H(18a) -.0295 .4270 .3063 ?
H(18b) -.1126 .3177 .3380 ?
H(21a) 1.1111 .6195 .8207 ?
H(21b) 1.1138 .8156 .8353 ?
H(22a) 1.0794 .8626 .6903 ?
H(22b) 1.1288 .6901 .6755 ?
H(23a) 1.0054 .9161 .5911 ?
H(23b) .9898 .7942 .4902 ?
H(24a) .8863 .9472 .5849 ?
H(24b) .8702 .8125 .4916 ?
H(25a) .8123 .9974 .6487 ?
H(25b) .7240 .8954 .6661 ?
H(26a) .7384 .9708 .8322 ?
H(26b) .8412 1.0020 .8209 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Sb(1) Cl(11) 2.519(12)
Sb(1) Cl(13) 2.389(13)
Sb(1) O(12) 2.85(4)
Sb(1) O(14) 2.71(2)
Sb(2) Cl(22) 2.369(18)
Sb(2) O(21) 2.81(4)
Sb(2) O(23) 2.85(2)
O(11) C(11) 1.49(4)
O(11) C(17) 2.27(6)
O(12) C(11) 2.31(5)
O(12) C(13) 1.46(5)
O(13) C(13) 2.24(5)
O(13) C(15) 1.49(6)
O(14) C(15) 2.38(6)
O(14) C(17) 1.36(6)
C(11) C(18) 2.49(5)
C(13) C(14) 1.16(5)
C(16) C(17) 2.15(6)
O(21) C(21) 1.53(5)
O(21) C(28) 1.29(8)
O(22) C(23) 1.25(7)
O(23) C(24) 1.39(8)
O(24) C(26) 1.49(4)
O(24) C(28) 2.42(9)
C(22) C(23) 2.25(7)
C(24) C(25) 2.14(9)
C(26) C(27) 2.22(5)
Sb(1) Cl(12) 2.407(11)
Sb(1) O(11) 2.710(18)
Sb(1) O(13) 2.91(3)
Sb(2) Cl(21) 2.322(12)
Sb(2) Cl(23) 2.432(17)
Sb(2) O(22) 2.96(4)
Sb(2) O(24) 2.85(2)
O(11) C(12) 2.39(4)
O(11) C(18) 1.49(4)
O(12) C(12) 1.34(5)
O(12) C(14) 2.32(5)
O(13) C(14) 1.33(5)
O(13) C(16) 2.43(4)
O(14) C(16) 1.45(3)
C(11) C(12) 1.51(5)
C(12) C(13) 2.34(5)
C(15) C(16) 1.26(6)
C(17) C(18) 1.32(7)
O(21) C(27) 2.37(5)
O(22) C(22) 1.42(6)
O(22) C(24) 2.20(9)
O(23) C(25) 1.24(5)
O(24) C(27) 1.31(5)
C(21) C(22) 1.28(6)
C(23) C(24) 1.32(10)
C(25) C(26) 1.52(6)
C(27) C(28) 1.48(10)
_cod_database_code 2100953