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#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/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
 MIII halides (M = As, Sb, Bi) with crown ethers:
 structures of AsCl₃.12-crown-4, AsCl₃.15-crown-5,
 SbCl₃.12-crown-4 and BiCl₃.15-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_paper_doi               10.1107/S0108768192009595
_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_alpha                90
_cell_angle_beta                 90.49(5)
_cell_angle_gamma                90
_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                     1430.3(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.250
_exptl_crystal_density_diffrn    1.88
_cod_data_source_file            ha0112.cif
_cod_data_source_block           ha0112c
_cod_original_cell_volume        1430
_cod_database_code               2100953
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)
