#------------------------------------------------------------------------------
#$Date: 2018-08-17 14:06:51 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/29/4062921.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_4062921
loop_
_publ_author_name
'Westerhausen, Matthias'
'Ossberger, Manfred W.'
'Mayer, Peter'
'Piotrowski, Holger'
'Nöth, Heinrich'
_publ_section_title
;
 Synthesis and Spectroscopic and Structural Investigations of the
 2,3,4,5-Tetraethylarsolides and -stibolides of the Alkali Metals
 Sodium, Potassium, Rubidium, and Cesium
;
_journal_coden_ASTM              ORGND7
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3417
_journal_page_last               3424
_journal_paper_doi               10.1021/om049767g
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C14 H25 Na O Sb'
_chemical_formula_weight         708.16
_chemical_name_common            '(DME)sodium 2,3,4,5-tetraethylstibolide'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.0210(1)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   26.0876(10)
_cell_length_b                   16.2526(10)
_cell_length_c                   17.3349(7)
_cell_measurement_temperature    293(2)
_cell_volume                     6547.5(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.437
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4062921
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Sb2 Sb 0.5000 0.64733(2) 0.2500 0.03368(12) Uani 1 2 d S . .
Sb3 Sb 0.5000 1.14364(2) 0.2500 0.03937(13) Uani 1 2 d S . .
Sb1 Sb 0.619658(12) 0.758547(17) 0.574861(18) 0.04254(11) Uani 1 1 d . . .
Na1 Na 0.58176(6) 0.73757(10) 0.71618(11) 0.0485(4) Uani 1 1 d . . .
Na2 Na 0.39949(6) 0.76622(9) 0.12282(10) 0.0406(4) Uani 1 1 d . . .
C14 C 0.52573(15) 0.7473(2) 0.1968(2) 0.0323(9) Uani 1 1 d . . .
O1 O 0.32911(15) 0.8652(2) 0.1131(3) 0.0744(11) Uani 1 1 d . . .
C20 C 0.46203(16) 1.2434(2) 0.1644(3) 0.0375(10) Uani 1 1 d . . .
O2 O 0.32494(13) 0.7000(2) 0.1377(2) 0.0694(10) Uani 1 1 d . . .
C3 C 0.69284(17) 0.7791(2) 0.7596(3) 0.0415(10) Uani 1 1 d . . .
C17 C 0.53123(16) 0.9021(2) 0.1949(2) 0.0375(10) Uani 1 1 d . . .
H17A H 0.5677 0.8942 0.1936 0.045 Uiso 1 1 calc R . .
H17B H 0.5369 0.9438 0.2381 0.045 Uiso 1 1 calc R . .
C1 C 0.66086(15) 0.6625(2) 0.6629(3) 0.0358(10) Uani 1 1 d . . .
C2 C 0.69276(15) 0.6917(2) 0.7460(3) 0.0385(10) Uani 1 1 d . . .
C15 C 0.55437(17) 0.7366(2) 0.1393(3) 0.0393(10) Uani 1 1 d . . .
H15A H 0.5322 0.7664 0.0858 0.047 Uiso 1 1 calc R . .
H15B H 0.5922 0.7616 0.1675 0.047 Uiso 1 1 calc R . .
C21 C 0.42236(19) 1.2338(3) 0.0689(3) 0.0516(12) Uani 1 1 d . . .
H21A H 0.3909 1.2725 0.0531 0.062 Uiso 1 1 calc R . .
H21B H 0.4434 1.2492 0.0371 0.062 Uiso 1 1 calc R . .
C4 C 0.66206(18) 0.8282(2) 0.6893(3) 0.0438(11) Uani 1 1 d . . .
C7 C 0.72491(18) 0.6337(3) 0.8213(3) 0.0527(13) Uani 1 1 d . . .
H7A H 0.7597 0.6606 0.8630 0.063 Uiso 1 1 calc R . .
H7B H 0.7362 0.5851 0.8003 0.063 Uiso 1 1 calc R . .
C18 C 0.48691(18) 0.9338(2) 0.1062(3) 0.0497(12) Uani 1 1 d . . .
H18A H 0.4785 0.8912 0.0637 0.075 Uiso 1 1 calc R . .
H18B H 0.5022 0.9808 0.0902 0.075 Uiso 1 1 calc R . .
H18C H 0.4523 0.9491 0.1090 0.075 Uiso 1 1 calc R . .
C5 C 0.65676(18) 0.5727(2) 0.6390(3) 0.0474(11) Uani 1 1 d . . .
H5A H 0.6361 0.5442 0.6656 0.057 Uiso 1 1 calc R . .
H5B H 0.6954 0.5500 0.6636 0.057 Uiso 1 1 calc R . .
C27 C 0.2845(3) 0.7499(4) 0.1410(5) 0.089(2) Uani 1 1 d . . .
H27A H 0.2826 0.7381 0.1945 0.107 Uiso 1 1 calc R . .
H27B H 0.2477 0.7343 0.0938 0.107 Uiso 1 1 calc R . .
C6 C 0.6274(2) 0.5545(3) 0.5430(3) 0.0744(16) Uani 1 1 d . . .
H6A H 0.5881 0.5725 0.5184 0.112 Uiso 1 1 calc R . .
H6B H 0.6284 0.4963 0.5340 0.112 Uiso 1 1 calc R . .
H6C H 0.6469 0.5830 0.5155 0.112 Uiso 1 1 calc R . .
C11 C 0.6588(2) 0.9217(3) 0.6952(3) 0.0675(14) Uani 1 1 d . . .
H11A H 0.6345 0.9339 0.7226 0.081 Uiso 1 1 calc R . .
H11B H 0.6971 0.9415 0.7336 0.081 Uiso 1 1 calc R . .
C16 C 0.56110(19) 0.6493(2) 0.1170(3) 0.0521(12) Uani 1 1 d . . .
H16A H 0.5845 0.6195 0.1691 0.078 Uiso 1 1 calc R . .
H16B H 0.5792 0.6488 0.0796 0.078 Uiso 1 1 calc R . .
H16C H 0.5239 0.6238 0.0881 0.078 Uiso 1 1 calc R . .
C9 C 0.72762(19) 0.8158(3) 0.8507(3) 0.0557(13) Uani 1 1 d . . .
H9A H 0.7083 0.8647 0.8563 0.067 Uiso 1 1 calc R . .
H9B H 0.7292 0.7762 0.8936 0.067 Uiso 1 1 calc R . .
C10 C 0.7886(2) 0.8381(3) 0.8681(3) 0.0753(16) Uani 1 1 d . . .
H10A H 0.8082 0.7895 0.8640 0.113 Uiso 1 1 calc R . .
H10B H 0.8088 0.8610 0.9252 0.113 Uiso 1 1 calc R . .
H10C H 0.7872 0.8777 0.8262 0.113 Uiso 1 1 calc R . .
C25 C 0.3272(2) 0.9490(3) 0.0967(3) 0.0733(15) Uani 1 1 d . . .
H25A H 0.2908 0.9707 0.0884 0.110 Uiso 1 1 calc R . .
H25B H 0.3318 0.9581 0.0455 0.110 Uiso 1 1 calc R . .
H25C H 0.3577 0.9761 0.1450 0.110 Uiso 1 1 calc R . .
C12 C 0.6380(3) 0.9680(3) 0.6173(3) 0.105(2) Uani 1 1 d . . .
H12A H 0.6605 0.9556 0.5877 0.158 Uiso 1 1 calc R . .
H12B H 0.6409 1.0257 0.6307 0.158 Uiso 1 1 calc R . .
H12C H 0.5985 0.9541 0.5808 0.158 Uiso 1 1 calc R . .
C13 C 0.51458(15) 0.8227(2) 0.2223(2) 0.0293(9) Uani 1 1 d . . .
C8 C 0.6891(2) 0.6071(3) 0.8669(4) 0.0722(16) Uani 1 1 d . . .
H8A H 0.6763 0.6550 0.8857 0.108 Uiso 1 1 calc R . .
H8B H 0.7123 0.5737 0.9162 0.108 Uiso 1 1 calc R . .
H8C H 0.6563 0.5761 0.8274 0.108 Uiso 1 1 calc R . .
C22 C 0.3980(3) 1.1519(3) 0.0402(3) 0.109(3) Uani 1 1 d . . .
H22A H 0.4285 1.1135 0.0508 0.164 Uiso 1 1 calc R . .
H22B H 0.3721 1.1532 -0.0206 0.164 Uiso 1 1 calc R . .
H22C H 0.3776 1.1351 0.0717 0.164 Uiso 1 1 calc R . .
C28 C 0.3173(2) 0.6149(3) 0.1421(4) 0.0826(18) Uani 1 1 d . . .
H28A H 0.3076 0.6035 0.1881 0.124 Uiso 1 1 calc R . .
H28B H 0.3524 0.5869 0.1530 0.124 Uiso 1 1 calc R . .
H28C H 0.2869 0.5963 0.0882 0.124 Uiso 1 1 calc R . .
C19 C 0.47980(15) 1.3193(2) 0.2039(2) 0.0313(9) Uani 1 1 d . . .
C23 C 0.46252(16) 1.3994(2) 0.1540(3) 0.0406(11) Uani 1 1 d . . .
H23A H 0.4591 1.4418 0.1908 0.049 Uiso 1 1 calc R . .
H23B H 0.4251 1.3927 0.1043 0.049 Uiso 1 1 calc R . .
C26 C 0.2901(3) 0.8340(4) 0.1365(5) 0.094(2) Uani 1 1 d . . .
H26A H 0.2527 0.8554 0.0963 0.113 Uiso 1 1 calc R . .
H26B H 0.2988 0.8564 0.1930 0.113 Uiso 1 1 calc R . .
C24 C 0.50640(17) 1.4272(3) 0.1227(3) 0.0500(12) Uani 1 1 d . . .
H24A H 0.5419 1.4419 0.1718 0.075 Uiso 1 1 calc R . .
H24B H 0.4915 1.4740 0.0852 0.075 Uiso 1 1 calc R . .
H24C H 0.5132 1.3831 0.0917 0.075 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
Sb2 C14 2.121(4) . ?
Sb2 C14 2.121(4) 2_655 ?
Sb2 Na2 3.1964(15) 2_655 ?
Sb2 Na2 3.1964(15) . ?
Sb3 C20 2.116(4) 2_655 ?
Sb3 C20 2.116(4) . ?
Sb3 Na1 3.1235(15) 5_676 ?
Sb3 Na1 3.1235(15) 6_575 ?
Sb1 C1 2.105(4) . ?
Sb1 C4 2.109(4) . ?
Sb1 Na1 3.0489(17) . ?
Sb1 Na2 3.2330(16) 2_655 ?
Na1 C19 2.716(4) 5_676 ?
Na1 C3 2.727(4) . ?
Na1 C19 2.731(4) 6_576 ?
Na1 C4 2.768(4) . ?
Na1 C20 2.799(4) 5_676 ?
Na1 C2 2.802(4) . ?
Na1 C20 2.848(4) 6_576 ?
Na1 C1 2.886(4) . ?
Na1 Sb3 3.1235(15) 5_676 ?
Na2 O2 2.338(3) . ?
Na2 O1 2.389(3) . ?
Na2 C13 2.759(4) 2_655 ?
Na2 C13 2.851(4) . ?
Na2 C14 2.852(4) 2_655 ?
Na2 C14 2.958(4) . ?
Na2 Sb1 3.2330(16) 2_655 ?
C14 C13 1.378(5) . ?
C14 C15 1.504(5) . ?
C14 Na2 2.852(4) 2_655 ?
O1 C26 1.355(6) . ?
O1 C25 1.387(5) . ?
C20 C19 1.384(5) . ?
C20 C21 1.510(5) . ?
C20 Na1 2.799(4) 5_676 ?
C20 Na1 2.848(4) 6_575 ?
O2 C27 1.353(6) . ?
O2 C28 1.403(6) . ?
C3 C4 1.370(6) . ?
C3 C2 1.441(6) . ?
C3 C9 1.539(6) . ?
C17 C13 1.505(5) . ?
C17 C18 1.534(5) . ?
C1 C2 1.379(5) . ?
C1 C5 1.508(5) . ?
C2 C7 1.517(5) . ?
C15 C16 1.501(5) . ?
C21 C22 1.461(6) . ?
C4 C11 1.528(6) . ?
C7 C8 1.534(6) . ?
C5 C6 1.513(6) . ?
C27 C26 1.380(7) . ?
C11 C12 1.422(6) . ?
C9 C10 1.521(6) . ?
C13 C13 1.472(7) 2_655 ?
C13 Na2 2.759(4) 2_655 ?
C19 C19 1.462(7) 2_655 ?
C19 C23 1.513(5) . ?
C19 Na1 2.716(4) 5_676 ?
C19 Na1 2.731(4) 6_575 ?
C23 C24 1.540(5) . ?
