#------------------------------------------------------------------------------
#$Date: 2018-06-14 15:53:24 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/20/2002063.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_2002063
loop_
_publ_author_name
'Farrugia, L. J.'
'Norman, N. C.'
'Webster, P. M.'
_publ_section_title
;
 Structure of
 [SbCl{Mn(CO)₂(η⁵-C₅H₅)}{Co(CO)₃(PPh₃)}₂].C₆H₅Cl
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              91
_journal_page_last               93
_journal_paper_doi               10.1107/S0108270192004578
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C55 H40 Cl2 Co2 Mn O8 P2 Sb'
_chemical_formula_weight         1256.32
_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                 93.15(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.632(4)
_cell_length_b                   16.906(3)
_cell_length_c                   19.332(3)
_cell_volume                     5427.6(18)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.521
_exptl_crystal_density_diffrn    1.54
_exptl_crystal_F_000             2512
_cod_data_source_file            li1004.cif
_cod_data_source_block           li1004_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        5428(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C55 H40 Cl2 Co2 Mn1 O8 P2 Sb1'
_cod_database_code               2002063
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
Sb .24275(7) .02145(8) .12548(7) .049
Co(1) .37547(14) .05000(15) .19528(13) .049
Co(2) .12330(14) .05862(15) .19819(13) .047
Mn .23083(19) .0593(2) .00248(17) .083
P(1) .4895(3) .0859(3) .2503(3) .051
P(2) .0210(3) .0991(3) .2574(3) .053
Cl(1) .2390(4) -.1225(3) .1334(4) .098
Cl(2S) .6038(7) .0472(6) .5399(5) .221
O(1) .3035(8) .2000(9) .2314(9) .089
O(2) .4600(9) .0157(13) .0716(8) .127
O(3) .3581(11) -.0891(10) .2809(10) .106
O(4) .2084(10) -.0003(12) .3229(8) .121
O(5) .1461(8) .2184(8) .1458(8) .071
O(6) .0261(10) -.0541(11) .1173(11) .142
O(7) .3015(11) .2104(10) .0428(10) .109
O(8) .0662(10) .1153(11) .0137(8) .117
C(1) .3284(11) .1398(13) .2153(10) .053
C(2) .4256(12) .0292(15) .1179(13) .086
C(3) .3633(13) -.0364(14) .2494(12) .076
C(4) .1752(11) .0245(14) .2739(12) .067
C(5) .1393(10) .1532(15) .1660(10) .059
C(6) .0650(12) -.0082(15) .1453(12) .088
C(7) .2746(13) .1558(15) .0312(12) .071
C(8) .1332(14) .0922(16) .0104(12) .092
C(11) .3250(16) .022(2) -.0580(14) .155
C(12) .2643(15) .0572(13) -.1004(12) .126
C(13) .1938(13) .013(3) -.0952(17) .147
C(14) .2109(17) -.0499(16) -.0495(8) .141
C(15) .2920(11) -.044(2) -.0265(17) .178
C(111) .5459(7) .0028(11) .2871(13) .058(6)
C(112) .5632(13) -.0052(7) .3582(11) .070(6)
C(113) .6019(10) -.0730(11) .3840(5) .092(8)
C(114) .6234(7) -.1328(9) .3388(11) .077(7)
C(115) .6061(12) -.1248(8) .2678(9) .075(6)
C(116) .5674(9) -.0570(13) .2419(7) .065(6)
C(121) .5595(6) .1355(6) .1982(5) .052(5)
C(122) .5287(6) .1901(12) .1496(10) .066(6)
C(123) .5810(6) .2361(11) .1124(10) .108(8)
C(124) .6640(6) .2276(6) .1238(5) .087(7)
C(125) .6947(6) .1730(12) .1725(10) .084(7)
C(126) .6425(6) .1270(11) .2096(10) .070(6)
C(131) .4785(16) .1546(10) .3221(11) .057(5)
C(132) .5264(10) .2219(6) .3309(9) .081(7)
C(133) .5143(10) .2735(10) .3856(6) .103(8)
C(134) .4543(13) .2579(9) .4315(9) .118(9)
C(135) .4065(7) .1906(7) .4227(8) .103(8)
C(136) .4186(13) .1389(11) .3680(7) .083(7)
C(211) -.0382(6) .1789(11) .2180(12) .054(5)
C(212) -.0742(10) .2368(12) .2573(6) .065(6)
C(213) -.1212(11) .2954(6) .2245(10) .070(6)
C(214) -.1322(6) .2962(10) .1525(10) .078(6)
C(215) -.0961(10) .2383(10) .1132(5) .075(6)
C(216) -.0492(11) .1796(5) .1459(11) .057(5)
C(221) .0541(16) .1366(17) .3428(6) .062(6)
C(222) .1075(10) .2002(12) .3455(7) .101(8)
C(223) .1398(10) .2272(10) .4092(7) .150(10)
C(224) .1188(13) .1905(14) .4703(6) .130(10)
C(225) .0654(8) .1268(10) .4676(7) .130(10)
C(226) .0331(13) .0999(13) .4039(7) .094(7)
C(231) -.0518(9) .0246(9) .2760(4) .054(5)
C(232) -.0239(7) -.0514(12) .2918(11) .085(7)
C(233) -.0779(9) -.1103(10) .3091(10) .092(7)
C(234) -.1598(8) -.0933(8) .3106(4) .087(7)
C(235) -.1876(7) -.0173(11) .2949(10) .087(7)
C(236) -.1337(10) .0416(9) .2775(10) .077(7)
C(411S) .6843(9) .0787(13) .5019(10) .117(9)
C(412S) .7590(11) .0419(11) .5117(11) .140(10)
C(413S) .8267(11) .0748(16) .4834(15) .19(2)
C(414S) .8197(8) .1447(11) .4452(9) .140(10)
C(415S) .7450(11) .1815(13) .4354(13) .160(10)
C(416S) .6773(11) .1486(17) .4637(16) .130(10)
H(11) .382(2) .040(4) -.051(2) ?
H(12) .2703(19) .1057(16) -.1293(17) ?
H(13) .1405(16) .024(4) -.120(3) ?
H(14) .172(2) -.091(2) -.0360(10) ?
H(15) .3212(13) -.081(3) .007(3) ?
H(112) .5479(18) .0376(8) .3906(15) ?
H(113) .6144(14) -.0788(16) .4349(6) ?
H(114) .6511(8) -.1814(12) .3574(15) ?
H(115) .6214(17) -.1676(10) .2354(13) ?
H(116) .5550(13) -.0512(18) .1910(8) ?
H(122) .4692(6) .1962(17) .1413(15) ?
H(123) .5589(6) .2752(16) .0775(13) ?
H(124) .7015(6) .2605(7) .0972(5) ?
H(125) .7543(6) .1669(17) .1807(14) ?
H(126) .6646(6) .0879(15) .2445(13) ?
H(132) .5693(12) .2331(6) .2980(11) ?
H(133) .5486(14) .3218(13) .3920(7) ?
H(134) .4457(19) .2950(12) .4707(12) ?
H(135) .3636(9) .1793(8) .4556(10) ?
H(136) .3843(17) .0906(14) .3617(19) ?
H(212) -.0664(14) .2362(16) .3090(6) ?
H(213) -.1471(16) .3370(7) .2527(14) ?
H(214) -.1659(7) .3383(14) .1290(14) ?
H(215) -.1040(14) .2389(15) .0615(5) ?
H(216) -.0233(16) .1381(5) .1178(15) ?
H(222) .1226(13) .2265(15) .3017(8) ?
H(223) .1780(14) .2729(13) .4112(8) ?
H(224) .1420(19) .210(2) .5160(6) ?
H(225) .0503(10) .1005(13) .5114(8) ?
H(226) -.0052(17) .0542(16) .4019(8) ?
H(232) .0348(8) -.0637(16) .2907(15) ?
H(233) -.0579(12) -.1648(12) .3204(15) ?
H(234) -.1985(10) -.1355(10) .3230(4) ?
H(235) -.2464(9) -.0050(15) .2960(15) ?
H(236) -.1537(13) .0961(11) .2662(15) ?
H(412S) .7641(13) -.0083(15) .5390(16) ?
H(413S) .8803(13) .048(2) .491(2) ?
H(414S) .8682(9) .1683(14) .4249(12) ?
H(415S) .7399(13) .2317(16) .4080(17) ?
H(416S) .6237(13) .175(2) .457(2) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Co(1) Sb Co(2) 109.50(10)
Co(1) Sb Cl(1) 100.3(2)
Co(2) Sb Cl(1) 100.7(2)
Sb Co(1) P(1) 174.4(2)
Sb Co(1) C(2) 87.2(7)
P(1) Co(1) C(1) 92.1(7)
P(1) Co(1) C(3) 93.6(8)
C(1) Co(1) C(3) 120.1(10)
Sb Co(2) P(2) 175.9(2)
Sb Co(2) C(5) 83.8(7)
P(2) Co(2) C(4) 91.6(7)
P(2) Co(2) C(6) 94.8(8)
C(4) Co(2) C(6) 120.0(11)
Sb Mn C(7) 86.0(8)
Sb Mn C(11) 115.8(9)
Sb Mn C(13) 140.7(12)
Sb Mn C(15) 91.5(9)
Co(1) Sb Mn 118.7(2)
Co(2) Sb Mn 116.2(2)
Mn Sb Cl(1) 108.6(2)
Sb Co(1) C(1) 84.1(7)
Sb Co(1) C(3) 91.8(8)
P(1) Co(1) C(2) 91.7(8)
C(1) Co(1) C(2) 126.0(11)
C(2) Co(1) C(3) 113.4(11)
Sb Co(2) C(4) 90.9(7)
Sb Co(2) C(6) 86.8(7)
P(2) Co(2) C(5) 92.2(7)
C(4) Co(2) C(5) 121.5(10)
C(5) Co(2) C(6) 117.8(11)
Sb Mn C(8) 91.4(8)
Sb Mn C(12) 154.4(7)
Sb Mn C(14) 103.5(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Sb Co(1) 2.569(3)
Sb Mn 2.460(4)
Co(1) P(1) 2.209(6)
Co(1) C(2) 1.79(3)
Co(2) P(2) 2.211(6)
Co(2) C(5) 1.74(3)
Mn C(7) 1.86(3)
Mn C(11) 2.10(3)
Mn C(13) 2.10(4)
Mn C(15) 2.12(4)
P(1) C(121) 1.790(12)
P(2) C(211) 1.812(19)
P(2) C(231) 1.798(16)
O(1) C(1) 1.15(3)
O(3) C(3) 1.09(3)
O(5) C(5) 1.18(3)
O(7) C(7) 1.05(4)
C(11) C(12) 1.40(4)
C(11) H(11) 1.00(5)
C(12) H(12) 1.00(4)
C(13) H(13) 1.00(5)
C(14) H(14) 1.00(5)
C(111) C(112) 1.39(4)
C(112) C(113) 1.39(3)
C(113) C(114) 1.39(3)
C(114) C(115) 1.39(3)
C(115) C(116) 1.39(3)
C(116) H(116) 1.00(3)
C(121) C(126) 1.393(14)
C(122) H(122) 1.000(16)
C(123) H(123) 1.00(4)
C(124) H(124) 1.000(15)
C(125) H(125) 1.000(16)
C(131) C(132) 1.39(3)
C(132) C(133) 1.40(3)
C(133) C(134) 1.40(3)
C(134) C(135) 1.39(3)
C(135) C(136) 1.39(3)
C(136) H(136) 1.00(4)
C(211) C(216) 1.39(4)
C(212) H(212) 1.000(18)
C(213) H(213) 1.00(3)
C(214) H(214) 1.00(3)
C(215) H(215) 1.000(15)
C(221) C(222) 1.39(4)
Sb Co(2) 2.574(3)
Sb Cl(1) 2.439(6)
Co(1) C(1) 1.76(3)
Co(1) C(3) 1.81(3)
Co(2) C(4) 1.75(3)
Co(2) C(6) 1.78(3)
Mn C(8) 1.73(3)
Mn C(12) 2.09(3)
Mn C(14) 2.12(3)
P(1) C(111) 1.814(19)
P(1) C(131) 1.83(2)
P(2) C(221) 1.825(18)
Cl(2S) C(411S) 1.65(2)
O(2) C(2) 1.11(3)
O(4) C(4) 1.15(3)
O(6) C(6) 1.13(3)
O(8) C(8) 1.19(3)
C(11) C(15) 1.40(5)
C(12) C(13) 1.40(4)
C(13) C(14) 1.40(5)
C(14) C(15) 1.40(4)
C(15) H(15) 1.00(6)
C(111) C(116) 1.39(3)
C(112) H(112) 1.00(3)
C(113) H(113) 1.000(17)
C(114) H(114) 1.00(3)
C(115) H(115) 1.00(3)
C(121) C(122) 1.39(3)
C(122) C(123) 1.39(3)
C(123) C(124) 1.394(14)
C(124) C(125) 1.39(3)
C(125) C(126) 1.40(3)
C(126) H(126) 1.00(4)
C(131) C(136) 1.40(4)
C(132) H(132) 1.00(3)
C(133) H(133) 1.00(3)
C(134) H(134) 1.00(3)
C(135) H(135) 1.00(3)
C(211) C(212) 1.39(3)
C(212) C(213) 1.39(3)
C(213) C(214) 1.39(3)
C(214) C(215) 1.39(3)
C(215) C(216) 1.39(3)
C(216) H(216) 1.00(3)
C(221) C(226) 1.40(3)
C(222) C(223) 1.39(3)
C(223) C(224) 1.40(3)
C(224) C(225) 1.39(3)
C(225) C(226) 1.39(3)
C(226) H(226) 1.00(4)
C(231) C(236) 1.39(3)
C(232) H(232) 1.000(18)
C(233) H(233) 1.00(3)
C(234) H(234) 1.00(3)
C(235) H(235) 1.00(2)
C(411S) C(412S) 1.39(3)
C(412S) C(413S) 1.39(3)
C(413S) C(414S) 1.39(4)
C(414S) C(415S) 1.39(3)
C(415S) C(416S) 1.39(4)
C(416S) H(416S) 1.00(4)
C(222) H(222) 1.00(3)
C(223) H(223) 1.00(3)
C(224) H(224) 1.00(3)
C(225) H(225) 1.00(3)
C(231) C(232) 1.39(3)
C(232) C(233) 1.39(3)
C(233) C(234) 1.39(3)
C(234) C(235) 1.39(3)
C(235) C(236) 1.39(3)
C(236) H(236) 1.00(3)
C(411S) C(416S) 1.39(4)
C(412S) H(412S) 1.00(4)
C(413S) H(413S) 1.00(4)
C(414S) H(414S) 1.00(3)
C(415S) H(415S) 1.00(4)
