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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/7/05/04/7050487.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.
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data_7050487
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 O4'
_chemical_formula_weight         382.20
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.605(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5633(3)
_cell_length_b                   7.5209(6)
_cell_length_c                   18.9855(8)
_cell_measurement_temperature    100(2)
_cell_volume                     1727.8(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.469
_refine_ls_R_factor_obs          0.0340
_refine_ls_wR_factor_obs         0.0683
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7050487
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
As1 As 0.640356(14) 0.10159(3) 0.200295(10) 0.01368(8) Uani 1 d . .
O1 O 0.42148(11) 0.1467(2) 0.10577(7) 0.0168(3) Uani 1 d . .
O2 O 0.60027(10) 0.0829(2) 0.04471(7) 0.0127(3) Uani 1 d . .
O3 O 0.29982(11) 0.3288(2) -0.02241(7) 0.0185(3) Uani 1 d . .
O4 O 0.46657(10) 0.2980(2) -0.08057(7) 0.0173(3) Uani 1 d . .
C1 C 0.32489(15) 0.2173(3) 0.21936(10) 0.0153(4) Uani 1 d . .
H1 H 0.29186(15) 0.2709(3) 0.17334(10) 0.018 Uiso 1 calc R .
C2 C 0.2730(2) 0.2295(3) 0.27506(11) 0.0187(4) Uani 1 d . .
H2 H 0.2050(2) 0.2916(3) 0.26732(11) 0.022 Uiso 1 calc R .
C3 C 0.3212(2) 0.1503(3) 0.34248(11) 0.0194(4) Uani 1 d . .
H3 H 0.2864(2) 0.1595(3) 0.38102(11) 0.023 Uiso 1 calc R .
C4 C 0.4197(2) 0.0580(3) 0.35329(11) 0.0184(4) Uani 1 d . .
H4 H 0.4516(2) 0.0024(3) 0.39904(11) 0.022 Uiso 1 calc R .
C5 C 0.47216(15) 0.0461(3) 0.29775(10) 0.0145(4) Uani 1 d . .
H5 H 0.53983(15) -0.0171(3) 0.30572(10) 0.017 Uiso 1 calc R .
C6 C 0.42576(15) 0.1267(2) 0.23026(10) 0.0127(4) Uani 1 d . .
C7 C 0.48051(15) 0.1237(2) 0.16890(10) 0.0125(4) Uani 1 d . .
C8 C 0.66955(14) 0.0886(2) 0.10648(10) 0.0116(3) Uani 1 d . .
C9 C 0.78983(14) 0.0890(2) 0.10843(10) 0.0121(3) Uani 1 d . .
C10 C 0.8723(2) 0.0316(3) 0.16948(11) 0.0161(4) Uani 1 d . .
H10 H 0.8527(2) -0.0100(3) 0.21155(11) 0.019 Uiso 1 calc R .
C11 C 0.9827(2) 0.0350(3) 0.16904(11) 0.0191(4) Uani 1 d . .
H11 H 1.0382(2) -0.0041(3) 0.21076(11) 0.023 Uiso 1 calc R .
C12 C 1.0123(2) 0.0955(3) 0.10770(12) 0.0201(4) Uani 1 d . .
H12 H 1.0878(2) 0.0976(3) 0.10747(12) 0.024 Uiso 1 calc R .
C13 C 0.9312(2) 0.1527(3) 0.04682(11) 0.0188(4) Uani 1 d . .
H13 H 0.9513(2) 0.1944(3) 0.00494(11) 0.023 Uiso 1 calc R .
C14 C 0.8210(2) 0.1490(3) 0.04698(10) 0.0159(4) Uani 1 d . .
H14 H 0.7660(2) 0.1877(3) 0.00496(10) 0.019 Uiso 1 calc R .
C15 C 0.1979(2) 0.3066(3) -0.00424(11) 0.0218(4) Uani 1 d . .
H15A H 0.1719(2) 0.4223(3) 0.00810(11) 0.026 Uiso 1 calc R .
H15B H 0.2087(2) 0.2265(3) 0.03781(11) 0.026 Uiso 1 calc R .
H15C H 0.1429(2) 0.2557(3) -0.04610(11) 0.026 Uiso 1 calc R .
C16 C 0.2841(2) 0.3999(3) -0.09423(11) 0.0179(4) Uani 1 d . .
H16A H 0.2365(2) 0.5068(3) -0.10065(11) 0.021 Uiso 1 calc R .
H16B H 0.2480(2) 0.3107(3) -0.13136(11) 0.021 Uiso 1 calc R .
C17 C 0.3954(2) 0.4471(3) -0.10287(11) 0.0202(4) Uani 1 d . .
H17A H 0.3898(2) 0.4768(3) -0.15454(11) 0.024 Uiso 1 calc R .
H17B H 0.4252(2) 0.5518(3) -0.07232(11) 0.024 Uiso 1 calc R .
C18 C 0.5644(2) 0.3133(3) -0.10445(11) 0.0209(4) Uani 1 d . .
H18A H 0.6103(2) 0.2074(3) -0.08954(11) 0.025 Uiso 1 calc R .
H18B H 0.6057(2) 0.4191(3) -0.08240(11) 0.025 Uiso 1 calc R .
H18C H 0.5444(2) 0.3241(3) -0.15785(11) 0.025 Uiso 1 calc R .
Li1 Li 0.4406(3) 0.1540(5) 0.0077(2) 0.0169(7) Uani 1 d . .
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 1.915(2) . ?
As1 C7 1.942(2) . ?
O1 C7 1.240(2) . ?
O1 Li1 1.942(3) . ?
O2 C8 1.259(2) . ?
O2 Li1 2.012(3) . ?
O2 Li1 2.038(4) 3_655 ?
O3 C15 1.423(2) . ?
O3 C16 1.428(2) . ?
O3 Li1 2.153(4) . ?
O4 C18 1.424(2) . ?
O4 C17 1.426(2) . ?
O4 Li1 2.092(4) . ?
C1 C2 1.387(3) . ?
C1 C6 1.404(2) . ?
C2 C3 1.394(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.388(3) . ?
C5 C6 1.396(3) . ?
C6 C7 1.504(2) . ?
C8 C9 1.502(2) . ?
C9 C10 1.399(3) . ?
C9 C14 1.402(2) . ?
C10 C11 1.390(3) . ?
C11 C12 1.390(3) . ?
C12 C13 1.387(3) . ?
C13 C14 1.386(3) . ?
C16 C17 1.494(3) . ?
Li1 O2 2.038(4) 3_655 ?
Li1 Li1 2.814(7) 3_655 ?
