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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/7/05/04/7050485.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_7050485
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            'C36 H40 As2 Na2 O8'
_chemical_formula_weight         796.50
_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                 103.446(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5803(10)
_cell_length_b                   7.6097(7)
_cell_length_c                   19.678(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1832.2(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.444
_cod_depositor_comments
;

2024-04-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H20 As Na O4'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     398.25
_cod_database_code               7050485
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_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
Na1 Na -0.06575(15) 0.6813(3) 0.00906(8) 0.0683(6) Uani 1 1 d . . .
As1 As -0.13479(3) 0.41060(5) -0.203218(16) 0.03263(14) Uani 1 1 d . A .
O1 O 0.0809(2) 0.3613(4) -0.11701(13) 0.0510(8) Uani 1 1 d . . .
O2 O -0.1045(2) 0.4208(4) -0.05528(12) 0.0499(8) Uani 1 1 d . . .
O3 O -0.0309(7) 0.921(3) -0.0742(4) 0.055(5) Uani 0.52(3) 1 d P A 1
O3' O -0.0466(8) 0.818(3) -0.0884(6) 0.041(4) Uani 0.48(3) 1 d P A 2
O4 O -0.2187(2) 0.8483(5) -0.03315(15) 0.0586(8) Uani 1 1 d . A .
C1 C 0.0229(3) 0.3863(5) -0.17651(17) 0.0317(8) Uani 1 1 d . . .
C2 C 0.0780(3) 0.3811(4) -0.23643(17) 0.0281(7) Uani 1 1 d . . .
C3 C 0.0347(3) 0.4662(5) -0.29962(17) 0.0319(8) Uani 1 1 d . . .
H3 H -0.0291 0.5320 -0.3050 0.038 Uiso 1 1 calc R . .
C4 C 0.0864(3) 0.4526(6) -0.35420(19) 0.0394(9) Uani 1 1 d . . .
H4 H 0.0572 0.5091 -0.3963 0.047 Uiso 1 1 calc R . .
C5 C 0.1809(3) 0.3560(6) -0.3464(2) 0.0440(10) Uani 1 1 d . . .
H5 H 0.2145 0.3460 -0.3836 0.053 Uiso 1 1 calc R . .
C6 C 0.2262(3) 0.2738(5) -0.2839(2) 0.0437(10) Uani 1 1 d . . .
H6 H 0.2907 0.2101 -0.2786 0.052 Uiso 1 1 calc R . .
C7 C 0.1745(3) 0.2871(5) -0.22905(18) 0.0358(8) Uani 1 1 d . . .
H7 H 0.2049 0.2322 -0.1868 0.043 Uiso 1 1 calc R . .
C8 C -0.1699(3) 0.4212(5) -0.11365(17) 0.0347(8) Uani 1 1 d . . .
C9 C -0.2888(3) 0.4225(5) -0.11343(18) 0.0325(8) Uani 1 1 d . A .
C10 C -0.3696(3) 0.4721(5) -0.1722(2) 0.0424(9) Uani 1 1 d . . .
H10 H -0.3496 0.5066 -0.2128 0.051 Uiso 1 1 calc R A .
C11 C -0.4784(3) 0.4702(6) -0.1702(2) 0.0483(10) Uani 1 1 d . A .
H11 H -0.5314 0.5049 -0.2092 0.058 Uiso 1 1 calc R . .
C12 C -0.5090(4) 0.4165(6) -0.1100(2) 0.0494(10) Uani 1 1 d . . .
H12 H -0.5825 0.4133 -0.1090 0.059 Uiso 1 1 calc R A .
C13 C -0.4309(4) 0.3684(6) -0.0524(2) 0.0499(11) Uani 1 1 d . A .
H13 H -0.4515 0.3334 -0.0120 0.060 Uiso 1 1 calc R . .
C14 C -0.3215(3) 0.3712(5) -0.0536(2) 0.0421(10) Uani 1 1 d . . .
H14 H -0.2692 0.3384 -0.0139 0.050 Uiso 1 1 calc R A .
C15 C -0.3169(3) 0.8363(6) -0.0113(2) 0.0508(10) Uani 1 1 d . . .
H15A H -0.3436 0.9523 -0.0056 0.076 Uiso 1 1 calc R A .
H15B H -0.3044 0.7746 0.0324 0.076 Uiso 1 1 calc R . .
H15C H -0.3700 0.7739 -0.0458 0.076 Uiso 1 1 calc R . .
C16 C -0.2255(4) 0.9325(6) -0.0948(2) 0.0517(11) Uani 1 1 d . . .
H16A H -0.2499 1.0520 -0.0904 0.062 Uiso 1 1 calc R A .
H16B H -0.2807 0.8748 -0.1304 0.062 Uiso 1 1 calc R . .
C17 C -0.1240(4) 0.9387(7) -0.1184(3) 0.0636(14) Uani 1 1 d . A .
H17A H -0.1283 0.8480 -0.1535 0.076 Uiso 1 1 calc R B 1
H17B H -0.1223 1.0505 -0.1417 0.076 Uiso 1 1 calc R B 1
C18 C 0.0561(4) 0.8606(8) -0.1076(3) 0.0726(16) Uani 1 1 d . . .
H18A H 0.1258 0.8740 -0.0755 0.109 Uiso 1 1 calc R A 1
H18B H 0.0544 0.9296 -0.1486 0.109 Uiso 1 1 calc R A 1
H18C H 0.0446 0.7392 -0.1204 0.109 Uiso 1 1 calc R A 1
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
Na1 O1 2.201(3) 3_565 ?
Na1 O3' 2.243(7) . ?
Na1 O2 2.261(3) 3_565 ?
Na1 O4 2.295(3) . ?
Na1 O2 2.342(4) . ?
Na1 O3 2.554(17) . ?
Na1 Na1 3.279(4) 3_565 ?
As1 C8 1.916(3) . ?
As1 C1 1.939(3) . ?
O1 C1 1.242(4) . ?
O1 Na1 2.201(3) 3_565 ?
O2 C8 1.248(4) . ?
O2 Na1 2.261(3) 3_565 ?
O3 C17 1.293(8) . ?
O3 C18 1.473(10) . ?
O3' C17 1.367(10) . ?
O4 C16 1.357(5) . ?
O4 C15 1.402(4) . ?
C1 C2 1.501(4) . ?
C2 C7 1.386(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.383(5) . ?
C4 C5 1.376(6) . ?
C5 C6 1.379(5) . ?
C6 C7 1.388(5) . ?
C8 C9 1.496(5) . ?
C9 C14 1.391(5) . ?
C9 C10 1.403(5) . ?
C10 C11 1.379(5) . ?
C11 C12 1.389(6) . ?
C12 C13 1.367(6) . ?
C13 C14 1.382(6) . ?
C16 C17 1.458(6) . ?
