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#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/04/7050486.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_7050486
loop_
_publ_author_name
'Cameron Jones'
'Stephen Bruce'
'David E. Hibbs'
'Jon Steed'
'Ryan C. Thomas'
'Thomas C. WIlliams'
_publ_section_title
;
The synthesis and structural characterisation of
2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              466
_journal_page_last               474
_journal_paper_doi               10.1039/b210043f
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C18 H20 As Li O3'
_chemical_formula_weight         366.2
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                112.465(3)
_cell_angle_beta                 102.759(3)
_cell_angle_gamma                96.788(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5317(3)
_cell_length_b                   9.7835(5)
_cell_length_c                   11.7665(6)
_cell_measurement_temperature    100(2)
_cell_volume                     862.55(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.410
_cod_database_code               7050486
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.08647(4) 0.07422(3) 0.93327(3) 0.0178(2) Uani 1 1 d . . .
As2 As -0.39696(4) -0.62500(3) 0.98176(3) 0.0178(2) Uani 1 1 d . . .
O1 O -0.0181(10) -0.2428(8) 0.7638(7) 0.0203(15) Uani 1 1 d . . .
O2 O -0.0430(10) -0.1397(8) 1.0223(7) 0.0190(15) Uani 1 1 d . . .
O3 O -0.2975(10) -0.3066(8) 1.1520(8) 0.0217(16) Uani 1 1 d . . .
O4 O -0.2728(9) -0.4113(8) 0.8949(7) 0.0146(14) Uani 1 1 d . . .
C1 C 0.0544(11) -0.1164(12) 0.7846(8) 0.0122(18) Uani 1 1 d U . .
C2 C 0.1182(13) -0.0983(11) 0.6795(10) 0.016(2) Uani 1 1 d . . .
C3 C 0.2384(13) 0.0299(13) 0.7028(11) 0.022(2) Uani 1 1 d . . .
H3 H 0.2807 0.1110 0.7861 0.026 Uiso 1 1 calc R . .
C4 C 0.2938(13) 0.0345(14) 0.5995(11) 0.027(3) Uani 1 1 d . . .
H4 H 0.3713 0.1220 0.6140 0.032 Uiso 1 1 calc R . .
C5 C 0.2418(15) -0.0784(14) 0.4832(11) 0.031(3) Uani 1 1 d . . .
H5 H 0.2784 -0.0696 0.4152 0.037 Uiso 1 1 calc R . .
C6 C 0.129(2) -0.2159(14) 0.4599(12) 0.043(3) Uani 1 1 d . . .
H6 H 0.0997 -0.3033 0.3805 0.051 Uiso 1 1 calc R . .
C7 C 0.0649(15) -0.2133(12) 0.5594(11) 0.035(3) Uani 1 1 d . . .
H7 H -0.0206 -0.2961 0.5427 0.042 Uiso 1 1 calc R . .
C8 C 0.0012(10) -0.0074(10) 1.0390(7) 0.0096(16) Uani 1 1 d . . .
C9 C -0.0095(11) 0.1207(11) 1.1629(7) 0.0121(17) Uani 1 1 d . . .
C10 C -0.0482(14) 0.2543(12) 1.1751(11) 0.024(2) Uani 1 1 d . . .
H10 H -0.0715 0.2764 1.1020 0.029 Uiso 1 1 calc R . .
C11 C -0.0546(14) 0.3556(13) 1.2867(12) 0.025(2) Uani 1 1 d . . .
H11 H -0.0873 0.4466 1.2913 0.030 Uiso 1 1 calc R . .
C12 C -0.0130(15) 0.3297(14) 1.3999(11) 0.027(2) Uani 1 1 d . . .
H12 H -0.0156 0.4041 1.4797 0.032 Uiso 1 1 calc R . .
C13 C 0.0285(12) 0.2040(11) 1.3937(8) 0.022(2) Uani 1 1 d . . .
H13 H 0.0554 0.1868 1.4691 0.027 Uiso 1 1 calc R . .
C14 C 0.0339(12) 0.0915(11) 1.2746(10) 0.021(2) Uani 1 1 d . . .
H14 H 0.0655 -0.0001 1.2698 0.025 Uiso 1 1 calc R . .
C15 C -0.3670(13) -0.4385(12) 1.1352(10) 0.022(2) Uani 1 1 d . . .
C16 C -0.4312(14) -0.4504(13) 1.2387(11) 0.020(2) Uani 1 1 d . . .
C17 C -0.3778(15) -0.3289(11) 1.3614(9) 0.034(3) Uani 1 1 d . . .
H17 H -0.3062 -0.2372 1.3777 0.041 Uiso 1 1 calc R . .
C18 C -0.433(2) -0.3478(16) 1.4583(13) 0.044(3) Uani 1 1 d . . .
H18 H -0.3839 -0.2749 1.5445 0.053 Uiso 1 1 calc R . .
C19 C -0.5523(16) -0.4628(13) 1.4354(11) 0.032(3) Uani 1 1 d . . .
H19 H -0.6007 -0.4622 1.5010 0.038 Uiso 1 1 calc R . .
C20 C -0.6076(13) -0.5870(11) 1.3127(10) 0.021(2) Uani 1 1 d . . .
H20 H -0.6882 -0.6733 1.2962 0.025 Uiso 1 1 calc R . .
C21 C -0.5415(13) -0.5796(12) 1.2180(10) 0.019(2) Uani 1 1 d . . .
H21 H -0.5720 -0.6646 1.1369 0.023 Uiso 1 1 calc R . .
C22 C -0.3133(12) -0.5529(11) 0.8761(10) 0.022(2) Uani 1 1 d . . .
C23 C -0.3109(12) -0.6625(12) 0.7515(10) 0.019(2) Uani 1 1 d . . .
C24 C -0.3450(12) -0.6410(12) 0.6407(9) 0.022(2) Uani 1 1 d . . .
H24 H -0.3709 -0.5478 0.6445 0.026 Uiso 1 1 calc R . .
C25 C -0.3434(13) -0.7459(12) 0.5276(10) 0.026(2) Uani 1 1 d . . .
H25 H -0.3752 -0.7300 0.4518 0.031 Uiso 1 1 calc R . .
C26 C -0.2917(14) -0.8863(11) 0.5221(10) 0.023(2) Uani 1 1 d . . .
H26 H -0.2879 -0.9601 0.4424 0.027 Uiso 1 1 calc R . .
C27 C -0.2499(13) -0.9116(12) 0.6285(11) 0.020(2) Uani 1 1 d . . .
H27 H -0.2154 -1.0017 0.6246 0.024 Uiso 1 1 calc R . .
C28 C -0.2585(12) -0.7994(11) 0.7486(9) 0.0137(18) Uani 1 1 d . . .
H28 H -0.2301 -0.8149 0.8248 0.016 Uiso 1 1 calc R . .
Li1 Li -0.055(2) -0.322(2) 0.876(2) 0.024(4) Uani 1 1 d . . .
Li2 Li -0.246(2) -0.2219(19) 1.0385(18) 0.016(3) Uani 1 1 d . . .
O1S O 0.0792(9) -0.4695(8) 0.8835(7) 0.0182(15) Uani 1 1 d . . .
O2S O -0.3926(10) -0.0852(9) 1.0306(8) 0.0218(16) Uani 1 1 d . . .
C1S C 0.2689(14) -0.4895(14) 0.7487(11) 0.033(3) Uani 1 1 d . . .
H1S1 H 0.2551 -0.3927 0.7459 0.049 Uiso 1 1 calc R . .
H1S2 H 0.2860 -0.5565 0.6681 0.049 Uiso 1 1 calc R . .
H1S3 H 0.3646 -0.4712 0.8207 0.049 Uiso 1 1 calc R . .
C2S C 0.1201(13) -0.5616(12) 0.7661(9) 0.024(2) Uani 1 1 d . . .
H2S1 H 0.1353 -0.6594 0.7683 0.028 Uiso 1 1 calc R . .
H2S2 H 0.0254 -0.5842 0.6907 0.028 Uiso 1 1 calc R . .
C3S C 0.1796(14) -0.4762(13) 0.9984(11) 0.028(3) Uani 1 1 d . . .
H3S1 H 0.2959 -0.4261 1.0168 0.034 Uiso 1 1 calc R . .
H3S2 H 0.1751 -0.5835 0.9833 0.034 Uiso 1 1 calc R . .
C4S C 0.1186(13) -0.3993(13) 1.1104(10) 0.022(2) Uani 1 1 d . . .
H4S1 H 0.1084 -0.2978 1.1178 0.033 Uiso 1 1 calc R . .
H4S2 H 0.1967 -0.3907 1.1890 0.033 Uiso 1 1 calc R . .
H4S3 H 0.0106 -0.4589 1.0983 0.033 Uiso 1 1 calc R . .
C5S C -0.4278(14) -0.1520(14) 0.8071(11) 0.028(3) Uani 1 1 d . . .
H5S1 H -0.3107 -0.1068 0.8274 0.041 Uiso 1 1 calc R . .
H5S2 H -0.4909 -0.1392 0.7329 0.041 Uiso 1 1 calc R . .
H5S3 H -0.4420 -0.2604 0.7869 0.041 Uiso 1 1 calc R . .
C6S C -0.4895(14) -0.0739(14) 0.9223(10) 0.024(2) Uani 1 1 d . . .
H6S1 H -0.4823 0.0343 0.9395 0.029 Uiso 1 1 calc R . .
H6S2 H -0.6063 -0.1224 0.9038 0.029 Uiso 1 1 calc R . .
C7S C -0.4141(12) 0.0127(13) 1.1478(11) 0.023(2) Uani 1 1 d . . .
H7S1 H -0.4220 0.1123 1.1464 0.028 Uiso 1 1 calc R . .
H7S2 H -0.3170 0.0293 1.2195 0.028 Uiso 1 1 calc R . .
C8S C -0.5700(13) -0.0538(12) 1.1701(10) 0.026(2) Uani 1 1 d . . .
H8S1 H -0.6646 -0.0802 1.0950 0.039 Uiso 1 1 calc R . .
H8S2 H -0.5892 0.0212 1.2463 0.039 Uiso 1 1 calc R . .
H8S3 H -0.5561 -0.1452 1.1833 0.039 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 C8 1.934(8) . ?
As1 C1 1.946(10) . ?
As2 C22 1.869(10) . ?
As2 C15 1.955(11) . ?
O1 C1 1.222(13) . ?
O1 Li1 1.83(2) . ?
O2 C8 1.230(12) . ?
O2 Li2 1.903(18) . ?
O2 Li1 1.92(2) . ?
O3 C15 1.276(13) . ?
O3 Li2 1.919(18) . ?
O4 C22 1.306(12) . ?
O4 Li2 1.918(19) . ?
O4 Li1 2.054(19) . ?
C1 C2 1.517(13) . ?
C1 Li1 2.78(2) . ?
C2 C7 1.360(16) . ?
C2 C3 1.417(15) . ?
C3 C4 1.412(13) . ?
C4 C5 1.323(17) . ?
C5 C6 1.453(17) . ?
C6 C7 1.389(15) . ?
C8 C9 1.547(11) . ?
C9 C10 1.349(15) . ?
C9 C14 1.430(13) . ?
C10 C11 1.326(15) . ?
C11 C12 1.427(16) . ?
C12 C13 1.299(16) . ?
C13 C14 1.428(14) . ?
C15 C16 1.479(14) . ?
C16 C21 1.388(15) . ?
C16 C17 1.405(15) . ?
C17 C18 1.393(17) . ?
C18 C19 1.320(18) . ?
C19 C20 1.417(15) . ?
C20 C21 1.376(14) . ?
C22 C23 1.455(14) . ?
C23 C24 1.373(15) . ?
C23 C28 1.452(14) . ?
C24 C25 1.339(15) . ?
C25 C26 1.475(14) . ?
C26 C27 1.348(16) . ?
C27 C28 1.444(13) . ?
Li1 O1S 1.96(2) . ?
Li1 Li2 2.759(8) . ?
Li2 O2S 1.948(19) . ?
O1S C3S 1.461(13) . ?
O1S C2S 1.475(12) . ?
O2S C6S 1.408(14) . ?
O2S C7S 1.413(13) . ?
C1S C2S 1.471(15) . ?
C3S C4S 1.488(14) . ?
C5S C6S 1.522(14) . ?
C7S C8S 1.531(13) . ?
