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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/2/2101381.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_2101381
loop_
_publ_author_name
'Iwasaki, F.'
'Sakuratani, M.'
'Kaneko, H.'
'Yasui, M.'
'Kamiya, N.'
'Iwasaki, H.'
_publ_section_title
;
 Structure determination of organic compounds using an in-laboratory
 rapid X-ray measurement system -- comparison with structures
 determined by a four-circle diffractometer
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1028
_journal_page_last               1035
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C21 H21 Bi Cl2'
_[local]_cod_chemical_formula_sum_orig 'C21 H21 Bi1 Cl2'
_chemical_formula_weight         553.28
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_beta                 117.36(5)
_cell_formula_units_Z            8
_cell_length_a                   15.410(14)
_cell_length_b                   19.748(8)
_cell_length_c                   15.415(2)
_cell_volume                     4166(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    8.698
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_meas      1.777
_[local]_cod_data_source_file    as0654.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Bi(1) .02450(4) .19288(3) .04389(4)
Cl(1) -.0616(3) .0994(2) .0951(3)
Cl(2) .1108(3) .2801(2) -.0162(3)
C(1) .1678(10) .1554(7) .1552(10)
C(2) .2475(11) .1559(8) .1394(10)
C(3) .3322(11) .1292(8) .2041(11)
C(4) .3432(11) .1042(8) .2911(11)
C(5) .2666(12) .1062(9) .3137(14)
C(6) .1732(12) .1322(9) .2418(11)
C(7) .4385(15) .0729(9) .3680(17)
C(11) -.0508(12) .2730(8) .0849(13)
C(12) -.0129(15) .3380(9) .0990(16)
C(13) -.0644(16) .3896(10) .1179(15)
C(14) -.1451(13) .3776(9) .1303(13)
C(15) -.1745(15) .3123(10) .1194(19)
C(16) -.1281(13) .2600(9) .0960(15)
C(17) -.1964(16) .4338(11) .1474(16)
C(21) -.0465(9) .1521(7) -.1056(10)
C(22) -.0950(13) .1945(7) -.1817(10)
C(23) -.1446(13) .1670(9) -.2761(12)
C(24) -.1447(12) .0988(8) -.2920(13)
C(25) -.0901(13) .0565(7) -.2114(13)
C(26) -.0453(11) .0837(9) -.1182(10)
C(27) -.1985(17) .0712(10) -.3957(13)
H(2) .239(7) .170(5) .081(7)
H(3) .391(8) .123(6) .182(8)
H(5) .275(12) .064(8) .357(12)
H(6) .117(9) .131(6) .266(9)
H(71) .473(9) .055(6) .333(9)
H(72) .426(8) .022(6) .385(8)
H(73) .467(10) .104(7) .395(11)
H(12) .051(13) .348(10) .095(13)
H(13) -.041(15) .445(11) .122(15)
H(15) -.234(15) .301(8) .128(14)
H(16) -.142(16) .209(9) .112(15)
H(171) -.158(12) .487(8) .151(10)
H(172) -.192(7) .423(5) .216(7)
H(173) -.266(13) .439(9) .091(12)
H(22) -.087(10) .241(7) -.170(9)
H(23) -.184(13) .198(8) -.326(13)
H(25) -.090(15) .014(9) -.216(12)
H(26) -.007(9) .061(6) -.059(8)
H(271) -.204(13) .111(9) -.440(12)
H(272) -.256(14) .041(10) -.396(13)
H(273) -.176(8) .033(6) -.402(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Bi(1) Cl(1) 2.599(5)
Bi(1) Cl(2) 2.592(6)
Bi(1) C(1) 2.210(12)
Bi(1) C(11) 2.22(2)
Bi(1) C(21) 2.200(14)
C(1) C(2) 1.36(3)
C(1) C(6) 1.38(2)
C(2) C(3) 1.334(19)
C(3) C(4) 1.36(3)
C(4) C(5) 1.38(3)
C(4) C(7) 1.53(2)
C(5) C(6) 1.45(2)
C(11) C(12) 1.39(3)
C(11) C(16) 1.30(3)
C(12) C(13) 1.40(3)
C(13) C(14) 1.36(4)
C(14) C(15) 1.35(3)
C(14) C(17) 1.46(3)
C(15) C(16) 1.40(3)
C(21) C(22) 1.353(18)
C(21) C(26) 1.37(2)
C(22) C(23) 1.41(2)
C(23) C(24) 1.37(2)
C(24) C(25) 1.41(2)
C(24) C(27) 1.52(2)
C(25) C(26) 1.39(2)
C(2) H(2) 0.89(11)
C(3) H(3) 1.11(15)
C(5) H(5) 1.04(17)
C(6) H(6) 1.09(16)
C(7) H(71) 0.97(16)
C(7) H(72) 1.07(12)
C(7) H(73) 0.76(13)
(12) H(12) 1.0(2)
C(13) H(13) 1.1(2)
C(15) H(15) 1.0(3)
C(16) H(16) 1.09(19)
C(17) H(171) 1.19(17)
C(17) H(172) 1.04(11)
C(17) H(173) 1.03(15)
C(22) H(22) 0.94(13)
C(23) H(23) 0.95(15)
C(25) H(25) 0.85(18)
C(26) H(26) 0.94(11)
C(27) H(271) 1.02(19)
C(27) H(272) 1.1(2)
C(27) H(273) 0.86(13)
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(2) 175.9(2)
Cl(1) Bi(1) C(1) 89.6(4)
Cl(1) Bi(1) C(11) 90.7(5)
Cl(1) Bi(1) C(21) 88.9(4)
Cl(2) Bi(1) C(1) 90.4(4)
Cl(2) Bi(1) C(11) 92.8(5)
Cl(2) Bi(1) C(21) 87.7(4)
C(1) Bi(1) C(11) 119.0(7)
C(1) Bi(1) C(21) 121.9(6)
C(11) Bi(1) C(21) 119.1(7)
Bi(1) C(1) C(2) 121.5(12)
Bi(1) C(1) C(6) 117.3(12)
C(2) C(1) C(6) 121.2(6)
C(1) C(2) C(3) 121.2(16)
C(2) C(3) C(4) 121.0(17)
C(3) C(4) C(5) 120.3(17)
C(3) C(4) C(7) 123.3(17)
C(5) C(4) C(7) 116.4(18)
C(4) C(5) C(6) 118.9(18)
C(1) C(6) C(5) 117.2(17)
Bi(1) C(11) C(12) 117.9(15)
Bi(1) C(11) C(16) 121.8(16)
C(12) C(11) C(16) 120.(2)
C(11) C(12) C(13) 118.(2)
C(12) C(13) C(14) 123.(2)
C(13) C(14) C(15) 115.(2)
C(13) C(14) C(17) 120.(2)
C(15) C(14) C(17) 125.(2)
C(14) C(15) C(16) 124.(3)
C(11) C(16) C(15) 120.(2)
Bi(1) C(21) C(22) 119.5(13)
Bi(1) C(21) C(26) 118.6(12)
C(22) C(21) C(26) 121.8(16)
C(21) C(22) C(23) 118.7(18)
C(22) C(23) C(24) 121.4(19)
C(23) C(24) C(25) 118.3(18)
C(23) C(24) C(27) 119.7(19)
C(25) C(24) C(27) 122.0(19)
C(24) C(25) C(26) 119.7(18)
C(21) C(26) C(25) 119.9(16)
_cod_database_code 2101381