#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010297.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2010297
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  1911
_journal_page_last  1913
_publ_section_title
;
Tris(ethylmaltolato)bismuth(III)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Burgess, J.'
  'Fawcett, J.'
  'Parsons, S.A.'
  'Russell, D.R.'
_chemical_formula_moiety  'C21 H21 Bi1 O9'
_chemical_formula_sum            'C21 H21 Bi O9'
_[local]_cod_chemical_formula_sum_orig 'C21 H21 Bi1 O9'
_chemical_formula_weight  626.4
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
_cell_length_a  10.647(2)
_cell_length_b  17.004(3)
_cell_length_c  11.623(2)
_cell_angle_alpha  90.
_cell_angle_beta  92.61(3)
_cell_angle_gamma  90.
_cell_volume  2102.1(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.98
_refine_ls_R_factor_obs  0.0466
_refine_ls_wR_factor_obs  0.0469
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  Bi .12453(4) .06436(2) .07423(3) .06420(10)
  O(1) -.0715(7) .1044(5) .0230(6) .070(3)
  O(2) .0238(7) .1239(5) .2404(6) .082(3)
  O(3) -.3073(8) .2235(5) .1509(7) .089(3)
  O(11) .1083(7) .0672(4) -.1180(6) .074(3)
  O(12) .3238(7) .0282(5) -.0031(6) .079(3)
  O(13) .3008(8) -.0021(5) -.3447(6) .084(3)
  O(21) .1754(7) .1841(4) .0536(6) .074(3)
  O(22) .2983(8) .0970(5) .2206(7) .080(3)
  O(23) .3488(10) .3305(5) .2121(9) .104(4)
  C(1) -.4533(14) .1666(9) -.0389(14) .121(5)
  C(2) -.3181(12) .1772(8) -.0389(11) .093(4)
  C(3) -.2465(11) .1793(7) .0741(9) .076(4)
  C(4) -.1325(10) .1452(7) .0986(10) .069(4)
  C(5) -.0787(10) .1549(7) .2141(9) .068(4)
  C(6) -.1474(11) .2011(7) .2912(10) .077(4)
  C(7) -.2563(12) .2330(8) .2566(11) .088(5)
  C(11) .1227(17) .0975(11) -.4635(15) .136(6)
  C(12) .0912(4) .0443(8) -.3692(13) .102(4)
  C(13) .2005(13) .0278(7) -.2903(10) .080(4)
  C(14) .2064(11) .0392(6) -.1745(9) .068(4)
  C(15) .3187(9) .0207(6) -.1109(8) .061(3)
  C(16) .4188(11) -.0083(7) -.1723(10) .078(4)
  C(17) .4063(11) -.0194(7) -.2845(10) .077(4)
  C(21) .087(2) .3764(16) .097(2) .228(12)
  C(22) .2021(14) .3530(9) .0591(12) .103(4)
  C(23) .2688(12) .2947(7) .1364(10) .081(4)
  C(24) .2515(10) .2173(6) .1318(9) .066(4)
  C(25) .3176(10) .1689(7) .2163(9) .067(4)
  C(26) .4004(11) .2102(9) .2947(11) .090(5)
  C(27) .4127(13) .2856(9) .2896(13) .097(6)
  H(6) -.1152(11) .2094(7) .3678(10) .0800
  H(7) -.2999(12) .2638(8) .3102(11) .0800
  H(16) .4968(11) -.0198(7) -.1329(10) .0800
  H(17) .4750(11) -.0404(7) -.3239(10) .0800
  H(1)a -.4878(14) .1661(9) -.1157(14) .0800
  H(1)b -.4881(14) .2091(9) .0020(14) .0800
  H(1)c -.4724(14) .1184(9) -.0022(14) .0800
  H(26) .4470(11) .1818(9) .3525(11) .0800
  H(27) .4712(13) .3106(9) .3418(13) .0800
  H(2)a -.2864(12) .1345(8) -.0816(11) .0800
  H(2)b -.3021(12) .2251(8) -.0775(11) .0800
  H(11)a .0490(17) .1063(11) -.5109(15) .0800
  H(11)b .1855(17) .0742(11) -.5079(15) .0800
  H(11)c .1526(17) .1463(11) -.4331(15) .0800
  H(12)a .0277(14) .0681(8) -.3261(13) .0800
  H(12)b .0606(14) -.0040(8) -.4008(13) .0800
  H(21)a .050(2)  .4112(16) .042(2)  .0800
  H(21)b .112(2)  .4049(16) .165(2)  800
  H(21)c .029(2)  .3367(16) .115(2)  .0800
  H(22)a .1755(14) .3257(9) -.0090(12) .0800
  H(22)b .2584(14) .3939(9) .0404(12) .0800
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O(1) Bi . . 2.250(7) yes
  O(2) Bi . . 2.469(8) yes
  O(11) Bi . . 2.233(7) yes
  O(12) Bi . . 2.420(8) yes
  O(21) Bi . . 2.124(7) yes
  O(22) Bi . . 2.518(7) yes
  C(4) O(1) . . 1.314(13) yes
  C(5) O(2) . . 1.238(12) yes
  C(3) O(3) . . 1.354(14) yes
  C(7) O(3) . . 1.331(14) yes
  C(2) C(1) . . 1.450(18) yes
  C(3) C(2) . . 1.489(16) yes
  C(4) C(3) . . 1.363(15) yes
  C(5) C(4) . . 1.445(14) yes
  C(6) C(5) . . 1.420(16) yes
  C(7) C(6) . . 1.326(16) yes
  C(14) O(11) . . 1.346(14) yes
  C(15) O(12) . . 1.258(11) yes
  C(13) O(13) . . 1.364(15) yes
  C(17) O(13) . . 1.328(13) yes
  C(12) C(11) . . 1.47(2) yes
  C(13) C(12) . . 1.475(17) yes
  C(14) C(13) . . 1.358(15) yes
  C(15) C(14) . . 1.412(13) yes
  C(16) C(15) . . 1.400(15) yes
  C(17) C(16) . . 1.319(15) yes
  C(24) O(21) . . 1.317(11) yes
  C(25) O(22) . . 1.240(12) yes
  C(23) O(23) . . 1.342(14) yes
  C(27) O(23) . . 1.341(16) yes
  C(22) C(21) . . 1.38(3) yes
  C(23) C(22) . . 1.495(17) yes
  C(24) C(23) . . 1.330(14) yes
  C(25) C(24) . . 1.440(14) yes
  C(26) C(25) . . 1.424(14) yes
  C(27) C(26) . . 1.290(19) yes
  H(1)a C(1) . . 0.950 no
  H(1)b C(1) . . 0.950 no
  H(1)c C(1) . . 0.950 no
  H(2)a C(2) . . 0.950 no
  H(2)b C(2) . . 0.950 no
  H(6) C(6) . . 0.950 no
  H(7) C(7) . . 0.950 no
  H(11)a C(11) . . 0.950 no
  H(11)b C(11) . . 0.950 no
  H(11)c C(11) . . 0.950 no
  H(12)a C(12) . . 0.950 no
  H(12)b C(12) . . 0.950 no
  H(16) C(16) . . 0.950 no
  H(17) C(17) . . 0.950 no
  H(21)a C(21) . . 0.950 no
  H(21)b C(21) . . 0.950 no
  H(21)c C(21) . . 0.950 no
  H(22)a C(22) . . 0.950 no
  H(22)b C(22) . . 0.950 no
  H(26) C(26) . . 0.950 no
  H(27) C(27) . . 0.950 no
  Bi Bi . 3_555 3.792(2) yes
  Bi O(1) . 3_555 3.126(7) yes
_cod_database_code 2010297