#------------------------------------------------------------------------------
#$Date: 2018-06-14 15:53:24 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/07/2000741.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_2000741
loop_
_publ_author_name
'Barris, G. C.'
'Mackay, K. M.'
'Nicholson, B. K.'
_publ_section_title
;Structure of tetraethylammonium
 nonacarbonyl-μ₃-{[dichloro(undecacarbonylcobaltio)silyl]oxymethylidyne}-tricobaltate,
 [Et₄N][Cl₂SiCo₇(CO)₂₁]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1204
_journal_page_last               1207
_journal_paper_doi               10.1107/S0108270191013641
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C29 H20 Cl2 Co7 N1 O21 Si1'
_chemical_formula_sum            'C29 H20 Cl2 Co7 N O21 Si'
_chemical_formula_weight         1230
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.28(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.110(4)
_cell_length_b                   22.472(9)
_cell_length_c                   21.010(10)
_cell_volume                     4283(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    2.9
_exptl_crystal_density_diffrn    1.91
_exptl_crystal_F_000             2424
_cod_data_source_file            li0098.cif
_cod_data_source_block           li0098a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C29 H20 Cl2 Co7 N1 O21 Si1'
_cod_database_code               2000741
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Co(1) .3405(2) .60320(10) .39490(10) .016
Co(2) .1140(2) .53890(10) .39580(10) .018
Co(3) .0855(2) .64700(10) .37860(10) .020
Co(4) .1719(2) .58470(10) .29430(10) .016
Co(5) -.1189(2) .73590(10) .09550(10) .023
Co(6) -.3149(2) .65930(10) .09240(10) .020
Co(7) -.0915(2) .64280(10) .03460(10) .024
Si(1) -.0160(5) .5747(2) .2208(2) .019
Cl(1) -.2277(4) .5613(2) .2489(2) .024
Cl(2) -.0006(4) .5059(2) .1542(2) .028
O(1) -.0370(10) .6351(4) .1751(5) .019(3)
O(11) .4260(10) .6142(5) .5325(6) .041(3)
O(12) .5330(10) .5078(5) .3539(5) .028(3)
O(13) .4810(10) .7106(5) .3504(6) .034(3)
O(21) .2830(10) .4621(5) .4873(6) .036(3)
O(22) -.1650(10) .4736(5) .3893(6) .038(3)
O(23) .0380(10) .6074(5) .5073(6) .036(3)
O(24) .2000(10) .4545(4) .2986(5) .025(3)
O(31) .1810(10) .7550(5) .4445(6) .036(3)
O(32) -.225(2) .6774(6) .3448(7) .059(4)
O(34) .1690(10) .7123(5) .2640(5) .029(3)
O(41) .3740(10) .5723(5) .1966(6) .036(3)
O(51) -.2630(10) .8207(5) -.0004(6) .050(4)
O(52) -.1730(10) .7854(5) .2201(6) .049(4)
O(53) .1950(10) .7657(5) .1007(6) .043(3)
O(61) -.5020(10) .7160(3) -.0135(7) .050(4)
O(62) -.4280(10) .5377(5) .0883(6) .041(3)
O(63) -.4530(10) .6957(5) .2072(6) .040(3)
O(71) -.1560(10) .7037(6) -.0902(7) .058(4)
O(72) -.1710(10) .5213(5) -.0034(6) .041(3)
O(73) .2270(10) .6239(5) .0568(6) .046(3)
C(1) -.114(2) .6542(7) .1227(8) .021(4)
C(11) .390(2) .6104(7) .4793(8) .022(4)
C(12) .460(2) .5454(7) .3708(7) .018(4)
C(13) .427(2) .6687(7) .3675(8) .021(4)
C(21) .217(2) .4932(7) .4497(9) .029(4)
C(22) -.055(2) .5007(7) .3916(8) .029(4)
C(23) .065(2) .6018(7) .4531(8) .020(4)
C(24) .175(2) .5031(7) .3165(7) .017(4)
C(31) .141(2) .7130(7) .4188(7) .018(4)
C(32) -.102(2) .6631(8) .3606(9) .037(5)
C(34) .152(2) .6686(7) .2936(8) .020(4)
C(41) .295(2) .5781(7) .2344(8) .025(4)
C(51) -.204(2) .7884(8) .0382(9) .033(5)
C(52) -.151(2) .7679(7) .1696(8) .020(4)
C(53) .072(2) .7551(7) .0975(8) .033(5)
C(61) -.430(2) .6933(8) .0279(9) .038(5)
C(62) -.384(2) .5841(8) .0911(8) .028(4)
C(63) -.399(2) .6820(7) .1627(9) .029(4)
C(71) -.133(2) .6789(7) -.0417(9) .0294(4)
C(72) -.139(2) .5694(8) .0122(9) .032(5)
C(73) .100(2) .6320(7) .0461(9) .037(5)
N(1) .3950(10) .8772(5) .2859(6) .021(3)
C(81) .509(2) .9266(6) .2981(8) .023(4)
C(82) .653(2) .9069(8) .3332(9) .042(5)
C(83) .364(2) .8476(8) .3494(8) .036(5)
C(84) .308(2) .8897(8) .3968(9) .46(5)
C(85) .257(2) .9057(7) .2547(8) .034(5)
C(86) .127(2) .8661(8) .2394(9) .042(5)
C(87) .450(2) .8285(6) .2443(7) .021(4)
C(88) .481(2) .8500(8) .1791(8) .040(5)
H(811) .462(2) .9608(6) .3260(8) ?
H(812) .533(2) .9447(6) .2525(8) ?
H(821) .689(2) .9526(8) .3321(9) ?
H(822) .735(2) .8784(8) .3153(9) ?
H(823) .637(2) .8945(8) .3817(9) ?
H(831) .466(2) .8281(8) .3707(8) ?
H(832) .283(2) .8131(8) .3393(8) ?
H(841) .274(2) .8690(8) .4394(9) ?
H(842) .212(2) .9038(8) .3667(9) ?
H(843) .376(2) .9279(8) .4099(9) ?
H(851) .284(2) .9255(7) .2104(8) ?
H(852) .225(2) .9402(7) .2864(8) ?
H(861) .041(2) .8971(8) .2228(9) ?
H(862) .098(2) .8447(8) .2825(9) ?
H(863) .139(2) .8329(8) .2030(9) ?
H(871) .367(2) .7941(6) .2385(7) ?
H(872) .550(2) .8101(6) .2679(7) ?
H(881) .494(2) .8076(8) .1561(8) ?
H(882) .577(2) .8773(8) .1737(8) ?
H(883) .384(2) .8722(8) .1573(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co(1) Co(2) 2.521(3)
Co(1) Co(3) 2.517(3)
Co(1) Co(4) 2.530(3)
Co(1) C(11) 1.80(2)
Co(1) C(12) 1.80(2)
Co(1) C(13) 1.79(2)
Co(2) Co(3) 2.466(3)
Co(2) Co(4) 2.469(3)
Co(2) C(21) 1.74(2)
Co(2) C(22) 1.76(2)
Co(2) C(23) 1.94(2)
Co(2) C(24) 1.98(2)
Co(3) Co(4) 2.444(3)
Co(3) C(23) 1.89(2)
Co(3) C(31) 1.76(2)
Co(3) C(32) 1.75(2)
Co(3) C(34) 2.00(2)
Co(4) Si(1) 2.209(5)
Co(4) C(24) 1.89(2)
Co(4) C(34) 1.90(2)
Co(4) C(41) 1.77(2)
Co(5) Co(6) 2.477(3)
Co(5) Co(7) 2.478(3)
Co(5) C(1) 1.92(2)
Co(5) C(51) 1.81(2)
Co(5) C(52) 1.76(2)
Co(5) C(53) 1.79(2)
Co(6) Co(7) 2.493(3)
Co(6) C(1) 1.89(2)
Co(6) C(61) 1.81(2)
Co(6) C(62) 1.80(2)
Co(6) C(63) 1.80(2)
Co(7) C(1) 1.90(2)
Co(7) C(71) 1.81(2)
Co(7) C(72) 1.76(2)
Co(7) C(73) 1.76(2)
Si(1) Cl(1) 2.089(5)
Si(1) Cl(2) 2.100(6)
Si(1) O(1) 1.670(10)
O(1) C(1) 1.32(2)
O(11) C(11) 1.14(2)
O(12) C(12) 1.15(2)
O(13) C(13) 1.14(2)
O(21) C(21) 1.18(2)
O(22) C(22) 1.17(2)
O(23) C(23) 1.19(2)
O(24) C(24) 1.18(2)
O(31) C(31) 1.13(2)
O(32) C(32) 1.18(2)
O(34) C(34) 1.18(2)
O(41) C(41) 1.13(2)
O(51) C(51) 1.18(2)
O(52) C(52) 1.17(2)
O(53) C(53) 1.14(2)
O(61) C(61) 1.16(2)
O(62) C(62) 1.12(2)
O(63) C(63) 1.14(2)
O(71) C(71) 1.16(2)
O(72) C(72) 1.16(2)
O(73) C(73) 1.17(2)
N(1) C(81) 1.52(2)
N(1) C(83) 1.54(2)
N(1) C(85) 1.51(2)
N(1) C(87) 1.51(2)
C(81) C(82) 1.50(2)
C(83) C(84) 1.50(2)
C(85) C(86) 1.50(2)
C(87) C(88) 1.50(2)
