#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010297.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_2010297
loop_
_publ_author_name
'Burgess, J.'
'Fawcett, J.'
'Parsons, S. A.'
'Russell, D. R.'
_publ_section_title
;
 Tris(ethylmaltolato)bismuth(III)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1911
_journal_page_last               1913
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C21 H21 Bi1 O9'
_chemical_formula_sum            'C21 H21 Bi O9'
_chemical_formula_weight         626.4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'SHELXTL/PC (Sheldrick, 1991)'
_cell_angle_alpha                90.
_cell_angle_beta                 92.61(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.647(2)
_cell_length_b                   17.004(3)
_cell_length_c                   11.623(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293
_cell_measurement_theta_max      10.9
_cell_measurement_theta_min      5.2
_cell_volume                     2102.1(7)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5796
_diffrn_reflns_theta_max         28.1
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.56
_exptl_absorpt_correction_T_max  0.23
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.98
_exptl_crystal_description       block
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.19
_refine_diff_density_min         -0.78
_refine_ls_goodness_of_fit_obs   'not available on SHELX76'
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2883
_refine_ls_R_factor_obs          0.0466
_refine_ls_shift/esd_max         0.048
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1.6622/(\s^2^F + 0.00067F^2^)'
_refine_ls_wR_factor_obs         0.0469
_reflns_number_observed          2883
_reflns_number_total             4028
_reflns_observed_criterion       I>2\s(I)
_[local]_cod_data_source_file    hu1084.cif
_[local]_cod_data_source_block   hu1084a
_[local]_cod_chemical_formula_sum_orig 'C21 H21 Bi1 O9'
_cod_database_code               2010297
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
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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(2) Bi O(1) 69.6(2) yes
O(11) Bi O(1) 72.6(3) yes
O(11) Bi O(2) 139.2(2) yes
O(12) Bi O(1) 142.8(3) yes
O(12) Bi O(2) 144.5(2) yes
O(12) Bi O(11) 70.3(2) yes
O(21) Bi O(1) 85.3(3) yes
O(21) Bi O(2) 79.4(3) yes
O(21) Bi O(11) 82.8(3) yes
O(21) Bi O(12) 88.3(3) yes
O(22) Bi O(1) 139.1(3) yes
O(22) Bi O(2) 73.3(3) yes
O(22) Bi O(11) 133.8(3) yes
O(22) Bi O(12) 71.2(3) yes
O(22) Bi O(21) 71.4(3) yes
C(4) O(1) Bi 117.6(6) yes
C(5) O(2) Bi 113.0(7) yes
C(7) O(3) C(3) 119.3(9) yes
C(3) C(2) C(1) 118.1(13) yes
C(2) C(3) O(3) 110.7(10) yes
C(4) C(3) O(3) 123.1(10) no
C(4) C(3) C(2) 126.1(12) yes
C(3) C(4) O(1) 123.2(10) no
C(5) C(4) O(1) 119.6(9) no
C(5) C(4) C(3) 117.2(11) no
C(4) C(5) O(2) 119.3(11) no
C(6) C(5) O(2) 123.6(10) yes
C(6) C(5) C(4) 117.1(10) no
C(7) C(6) C(5) 120.3(11) no
C(6) C(7) O(3) 123.0(12) no
C(14) O(11) Bi 117.0(6) no
C(15) O(12) Bi 113.4(6) no
C(17) O(13) C(13) 119.9(9) no
C(13) C(12) C(11) 112.3(13) yes
C(12) C(13) O(13) 113.3(11) yes
C(14) C(13) O(13) 120.7(10) no
C(14) C(13) C(12) 126.0(13) yes
C(13) C(14) O(11) 122.1(10) no
C(15) C(14) O(11) 118.7(9) no
C(15) C(14) C(13) 119.2(12) no
C(14) C(15) O(12) 119.7(10) no
C(16) C(15) O(12) 123.0(9) no
C(16) C(15) C(14) 117.2(9) no
C(17) C(16) C(15) 120.7(11) no
C(16) C(17) O(13) 122.3(11) no
C(24) O(21) Bi 119.0(6) no
C(25) O(22) Bi 108.0(6) no
C(27) O(23) C(23) 118.0(10) no
C(23) C(22) C(21) 113.8(16) yes
C(22) C(23) O(23) 111.3(11) yes
C(24) C(23) O(23) 123.9(12) no
C(24) C(23) C(22) 124.8(12) yes
C(23) C(24) O(21) 122.1(11) no
C(25) C(24) O(21) 119.5(9) no
C(25) C(24) C(23) 118.4(11) no
C(24) C(25) O(22) 120.9(9) no
C(26) C(25) O(22) 124.0(11) yes
C(26) C(25) C(24) 115.0(11) yes
C(27) C(26) C(25) 121.5(14) no
C(26) C(27) O(23) 123.1(12) no
H(1)b C(1) H(1)a 109.5 no
H(1)c C(1) H(1)a 109.5 no
H(1)c C(1) H(1)b 109.5 no
C(2) C(1) H(1)a 110.1(9) no
C(2) C(1) H(1)b 108.4(9) no
C(2) C(1) H(1)c 109.9(9) no
H(2)a C(2) C(1) 106.3(9) no
H(2)b C(2) C(1) 107.8(9) no
H(2)b C(2) H(2)a 109.5 no
C(3) C(2) H(2)a 107.5(7) no
C(3) C(2) H(2)b 107.5(7) no
H(6) C(6) C(5) 119.9(6) no
C(7) C(6) H(6) 119.8(8) no
H(7) C(7) O(3) 118.8(7) no
H(7) C(7) C(6) 118.3(8) no
H(11)b C(11) H(11)a 109.5 no
H(11)c C(11) H(11)a 109.5 no
H(11)c C(11) H(11)b 109.5 no
C(12) C(11) H(11)a 108.5(10) no
C(12) C(11) H(11)b 109.8(10) no
C(12) C(11) H(11)c 110.2(11) no
H(12)a C(12) C(11) 108.7(10) no
H(12)b C(12) C(11) 109.2(11) no
H(12)b C(12) H(12)a 109.5 no
C(13) C(12) H(12)a 108.3(8) no
C(13) C(12) H(12)b 108.9(7) no
H(16) C(16) C(15) 119.7(6) no
C(17) C(16) H(16) 119.6(8) no
H(17) C(17) O(13) 118.7(6) no
H(17) C(17) C(16) 119.0(8) no
H(21)b C(21) H(21)a 109.5 no
H(21)c C(21) H(21)a 109.5 no
H(21)c C(21) H(21)b 109.5 no
C(22) C(21) H(21)a 108.5(13) no
C(22) C(21) H(21)b 101.6(13) no
C(22) C(21) H(21)c 118.0(13) no
H(22)a C(22) C(21) 99.9(13) no
H(22)b C(22) H(22)a 109.5 no
C(23) C(22) H(22)a 107.1(7) no
C(23) C(22) H(22)b 109.7(8) no
H(26) C(26) C(25) 119.4(8) no
C(27) C(26) H(26) 119.1(9) no
H(27) C(27) O(23) 118.2(7) no
H(27) C(27) C(26) 118.6(9) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_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