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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2101288.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_2101288
loop_
_publ_author_name
'Carpentier, P.'
'Lefebvre, J.'
'Jakubas, R.'
_publ_section_title
;
 Structure of pentakis(methylammonium) undecachlorodibismuthate(III),
 [NH~3~(CH~3~)]~5~Bi~2~Cl~11~, at 130 K and mechanism of the phase
 transitions
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              167
_journal_page_last               174
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C5 H30 N5,Bi2 Cl11'
_chemical_formula_sum            'C5 H30 Bi2 Cl11 N5'
_chemical_formula_weight         968.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 21'
_symmetry_space_group_name_H-M   'P 1 1 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.13
_cell_formula_units_Z            4
_cell_length_a                   12.880(4)
_cell_length_b                   13.916(3)
_cell_length_c                   15.0590(10)
_cell_volume                     2699.0(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    14.0878
_exptl_crystal_density_diffrn    2.383
_[local]_cod_data_source_file    pa9295.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Bi(1) -.18160(10) .08200(10) .10620(10) .0160(10)
Bi(2) .14150(10) -.08150(10) -.12220(10) .0150(10)
Cl(1) -.0220(2) -.0006(2) -.0010(2) .023(2)
Cl(12) -.0765(2) .2539(2) .0974(2) .021(2)
Cl(13) -.2903(2) -.0780(2) .1255(2) .027(2)
Cl(14) -.3034(2) .1682(2) .2168(2) .025(2)
Cl(15) -.0647(2) .0331(2) .2442(2) .025(2)
Cl(16) -.3053(2) .1318(2) -.0351(2) .023(2)
Cl(22) .0162(2) -.2258(2) -.1454(2) .022(2)
Cl(23) .2630(2) .0882(2) -.0917(2) .019(2)
Cl(24) .2774(2) -.1460(2) -.2256(2) .036(2)
Cl(25) .0431(2) .0100(2) -.2600(2) .022(2)
Cl(26) .2177(2) -.1674(2) .0200(2) .029(2)
C(11) .0023(9) .2668(9) .3641(8) .028(13)
N(11) -.0920(8) .2694(6) .3113(6) .024(10)
C(21) -.0620(13) -.2399(11) .1159(12) .040(19)
N(21) .0190(7) -.1806(7) .1586(7) .027(10)
C(12) .2011(11) .0741(9) .1527(9) .033(14)
N(12) .1551(9) .1470(7) .0917(6) .031(11)
C(22') -.2433(10) -.1172(8) -.1241(10) .031(14)
N(22') -.1900(8) -.0353(6) -.1630(7) .024(10)
C(3) -.0167(11) .5607(9) -.0290(9) .038(13)
N(3) -.0268(7) .4673(7) .0223(7) .022(10)
Bi(3) .68170(10) .08190(10) .60610(10) .0140(10)
Bi(4) .35850(10) -.08150(10) .37780(10) .0140(10)
Cl(3) .5220(2) -.0001(2) .4989(2) .017(2)
Cl(32) .5763(2) .2538(2) .5976(2) .021(2)
Cl(33) .7886(2) -.0783(2) .6254(2) .027(2)
Cl(34) .8037(2) .1683(2) .7170(2) .018(2)
Cl(35) .5642(2) .0330(2) .7436(2) .026(2)
Cl(36) .8055(2) .1317(2) .4650(2) .024(2)
Cl(42) .4841(2) -.2258(2) .3548(2) .025(2)
Cl(43) .2369(2) .0881(2) .4079(2) .025(2)
Cl(44) .2225(2) -.1465(2) .2750(2) .022(2)
Cl(45) .4574(2) .0095(2) .2399(2) .024(2)
Cl(46) .2824(2) -.1668(2) .5197(2) .027(2)
C(31) .4935(10) .2647(8) .8655(8) .034(13)
N(31) .5946(8) .2685(7) .8115(6) .029(10)
C(41) .5611(8) -.2405(9) .6184(9) .032(13)
N(41) .4793(8) -.1777(9) .6572(9) .033(13)
C(32) .3002(10) .0734(9) .6525(9) .038(14)
N(32) .3436(7) .1470(6) .5914(6) .021(10)
C(42') .7475(2) -.1188(6) .3780(10) .028(13)
N(42') .6902(7) -.0352(7) .3361(7) .025(10)
C(6) .5179(11) .5578(10) .4713(9) .043(15)
N(6) .5222(8) .4659(7) .5232(7) .027(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Bi(1) Cl(1) 2.857(3)
Bi(1) Cl(12) 2.750(3)
Bi(1) Cl(13) 2.642(3)
Bi(1) Cl(14) 2.586(3)
Bi(1) Cl(15) 2.656(3)
Bi(1) Cl(16) 2.748(3)
Bi(2) Cl(22) 2.597(3)
Bi(2) Cl(23) 2.867(3)
Bi(2) Cl(24) 2.510(3)
Bi(2) Cl(25) 2.747(3)
Bi(2) Cl(26) 2.641(3)
C(11) N(11) 1.453(15)
C(21) N(21) 1.475(19)
C(12) N(12) 1.494(16)
C(22') N(22') 1.453(15)
C(3) N(3) 1.517(16)
Bi(3) Cl(3) 2.851(3)
Bi(3) Cl(32) 2.756(3)
Bi(3) Cl(33) 2.639(3)
Bi(3) Cl(34) 2.587(3)
Bi(3) Cl(35) 2.653(3)
Bi(3) Cl(36) 2.745(3)
Bi(4) Cl(42) 2.603(3)
Bi(4) Cl(43) 2.872(3)
Bi(4) Cl(44) 2.504(3)
Bi(4) Cl(45) 2.744(3)
Bi(4) Cl(46) 2.633(3)
C(31) N(31) 1.54(4)
C(41) N(41) 1.490(16)
C(32) N(32) 1.485(16)
C(42') N(42') 1.517(15)
C(6) N(6) 1.500(17)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl(1) Bi(1) Cl(12) 88.30(10)
Cl(1) Bi(1) Cl(13) 95.90(10)
Cl(1) Bi(1) Cl(14) 171.30(10)
Cl(1) Bi(1) Cl(15) 86.00(10)
Cl(1) Bi(1) Cl(16) 94.70(10)
Cl(12) Bi(1) Cl(13) 175.60(10)
Cl(12) Bi(1) Cl(14) 85.70(10)
Cl(12) Bi(1) Cl(15) 89.00(10)
Cl(12) Bi(1) Cl(16) 91.60(10)
Cl(13) Bi(1) Cl(14) 90.00(10)
Cl(13) Bi(1) Cl(15) 89.90(10)
Cl(13) Bi(1) Cl(16) 89.50(10)
Cl(14) Bi(1) Cl(15) 87.70(10)
Cl(14) Bi(1) Cl(16) 91.70(10)
Cl(15) Bi(1) Cl(16) 179.10(10)
Cl(1) Bi(2) Cl(22) 86.30(10)
Cl(1) Bi(2) Cl(23) 88.60(10)
Cl(1) Bi(2) Cl(24) 178.80(10)
Cl(1) Bi(2) Cl(25) 87.70(10)
Cl(1) Bi(2) Cl(26) 86.50(10)
Cl(22) Bi(2) Cl(23) 174.50(10)
Cl(22) Bi(2) Cl(24) 94.20(10)
Cl(22) Bi(2) Cl(25) 88.30(10)
Cl(22) Bi(2) Cl(26) 89.40(10)
Cl(23) Bi(2) Cl(24) 90.80(10)
Cl(23) Bi(2) Cl(25) 89.40(10)
Cl(23) Bi(2) Cl(26) 92.40(10)
Cl(24) Bi(2) Cl(25) 91.20(10)
Cl(24) Bi(2) Cl(26) 94.70(10)
Cl(25) Bi(2) Cl(26) 173.90(10)
Bi(1) Cl(1) Bi(2) 176.90(10)
Cl(3) Bi(3) Cl(32) 88.00(10)
Cl(3) Bi(3) Cl(33) 95.80(10)
Cl(3) Bi(3) Cl(34) 171.20(10)
Cl(3) Bi(3) Cl(35) 85.90(10)
Cl(3) Bi(3) Cl(36) 94.70(10)
_cod_database_code 2101288