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#$Date: 2018-01-30 18:43:22 +0200 (Tue, 30 Jan 2018) $
#$Revision: 205903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/12/2101288.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),
 [NH₃(CH₃)]₅Bi₂Cl₁₁, 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_paper_doi               10.1107/S0108768194001564
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2c'
_space_group_name_H-M_alt        '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                     2699.1(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    14.0878
_exptl_crystal_density_diffrn    2.383
_cod_data_source_file            pa9295.cif
_cod_data_source_block           pa9295a
_cod_original_cell_volume        2699.0(10)
_cod_database_code               2101288
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
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_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)
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)
