#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003689.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_2003689
loop_
_publ_author_name
'Jiang, F.'
'Huang, X.'
'Cao, R.'
'Hong, M.'
'Liu, H.'
_publ_section_title
;
 A Hexacobalt Sulfide Cluster Compound,
 [Co~6~(\m-S)~8~(PPh~3~)~6~].2PPh~3~.2C~2~H~4~Cl~2~.H~2~O
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1275
_journal_page_last               1278
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety
'C108 H90 Co6 P6 S8 , 2C18 H15 P , 2C2 H4 Cl2 , H2 O'
_chemical_formula_sum            'C148 H130 Cl4 Co6 O P8 S8'
_chemical_formula_weight         2924.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                102.80(3)
_cell_angle_beta                 116.77(3)
_cell_angle_gamma                79.94(3)
_cell_formula_units_Z            1
_cell_length_a                   15.347(7)
_cell_length_b                   17.493(5)
_cell_length_c                   15.0003(8)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      12
_cell_measurement_theta_min      6
_cell_volume                     3493(2)
_diffrn_measurement_device       'Rigaku MSC/AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12793
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_description       pyramid
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.40
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     811
_refine_ls_number_reflns         6624
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.41
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.069
_reflns_number_observed          6624
_reflns_number_total             12280
_reflns_observed_criterion       I>3\s(I)
_[local]_cod_data_source_file    kh1003.cif
_[local]_cod_data_source_block   kh1003a
_cod_original_cell_volume        3494(3)
_cod_database_code               2003689
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co(1) .05075(7) -.09951(6) -.06549(8)
Co(2) .12968(7) .00054(6) .12862(8)
Co(3) .05463(7) .06532(6) -.05566(8)
S(1) .17790(10) -.02650(10) .00460(10)
S(2) .09960(10) .12430(10) .10240(10)
S(3) .01710(10) .02620(10) .18880(10)
S(4) .09680(10) -.12510(10) .0914(2)
P(1) .0780(2) -.20020(10) -.1655(2)
P(2) .2686(2) -.00180(10) .2619(2)
P(3) .1175(2) .14630(10) -.0952(2)
C(111) .1470(6) -.2882(5) -.1092(6)
C(112) .2209(7) -.2774(5) -.0135(7)
C(113) .2802(8) -.3417(6) .0313(8)
C(114) .2646(9) -.4167(6) -.0224(9)
C(115) .1918(8) -.4293(5) -.1173(8)
C(116) .1335(7) -.3645(5) -.1622(7)
C(121) -.0337(6) -.2387(5) -.2694(6)
C(122) -.0842(7) -.2909(5) -.2583(7)
C(123) -.1675(8) -.3195(6) -.3380(10)
C(124) -.2034(9) -.2942(9) -.4270(10)
C(125) -.1590(10) -.2396(8) -.4403(8)
C(126) -.0736(7) -.2109(6) -.3619(8)
C(131) .1486(6) -.1887(5) -.2335(6)
C(132) .1974(7) -.1235(5) -.2090(6)
C(133) .2518(8) -.1174(6) -.2610(8)
C(134) .2562(8) -.1771(7) -.3360(8)
C(135) .2088(8) -.2434(6) -.3598(7)
C(136) .1544(7) -.2494(5) -.3090(7)
C(211) .2607(6) .0107(5) .3825(6)
C(212) .3146(7) .0622(5) .4658(7)
C(213) .3120(8) .0661(6) .5581(7)
C(214) .2543(8) .0203(7) .5676(7)
C(215) .2005(7) -.0303(7) .4835(8)
C(216) .2023(6) -.0362(6) .3907(7)
C(221) .3535(6) .0719(5) .2888(6)
C(222) .3186(6) .1498(5) .2900(6)
C(223) .3818(7) .2075(5) .3161(8)
C(224) .4794(8) .1872(6) .3412(9)
C(225) .5138(7) .1101(6) .3411(9)
C(226) .4523(6) .0525(6) .3159(8)
C(231) .3511(6) -.0920(5) .2688(6)
C(232) .3685(7) -.1258(5) .1862(7)
C(233) .4395(8) -.1896(6) .1921(8)
C(234) .4919(8) -.2202(6) .2800(10)
C(235) .4734(7) -.1864(6) .3632(8)
C(236) .4035(7) -.1226(5) .3577(7)
C(311) .0651(6) .1545(6) -.2293(6)
C(312) .0642(8) .0859(7) -.2960(7)
C(313) .0390(10) .0900(10) -.3970(10)
C(314) .0100(10) .1630(10) -.4280(10)
C(315) .0090(10) .2290(10) -.3640(10)
C(316) .0374(8) .2252(7) -.2640(8)
C(321) .2487(6) .1239(5) -.0657(7)
C(322) .3132(7) .1087(5) .0279(8)
C(323) .4116(7) .0927(6) .0522(8)
C(324) .4478(7) .0913(6) -.0150(10)
C(325) .3840(9) .1065(7) -.1100(10)
C(326) .2845(7) .1243(6) -.1361(7)
C(331) .1134(7) .2508(5) -.0366(7)
C(332) .1875(9) .2964(6) -.0130(10)
C(333) .1810(10) .3757(7) .0240(10)
C(334) .1010(10) .4094(6) .0400(10)
C(335) .0285(8) .3655(6) .0192(8)
C(336) .0347(7) .2855(5) -.0182(7)
P(01) .4919(4) .4610(3) .7602(4)
P(01') .3104(4) .5210(3) .6742(4)
C(011) .4110(10) .4300(10) .815(2)
C(012) .4270(10) .3930(10) .8870(10)
C(013) .3610(10) .3460(10) .8740(10)
C(014) .2790(10) .3384(9) .788(2)
C(015) .2640(10) .3780(10) .7150(10)
C(016) .327(2) .429(2) .731(2)
C(021) .4360(10) .4390(10) .6160(10)
C(022) .362(2) .4930(10) .5790(10)
C(023) .3270(10) .5064(8) .4840(10)
C(024) .3620(10) .4630(10) .4210(10)
C(025) .4350(10) .4070(9) .4530(10)
C(026) .4720(10) .3935(8) .5510(10)
C(031) .483(2) .5750(10) .786(2)
C(032) .5460(10) .629(2) .8130(10)
C(033) .529(2) .7010(10) .8600(10)
C(034) .451(2) .7180(10) .8740(10)
C(035) .3840(10) .664(2) .841(2)
C(036) .4030(10) .5950(10) .795(2)
Cl(1) .7204(4) .2714(3) .5782(3)
Cl(2) .8450(10) .4009(6) .7557(8)
Cl(2') .7320(10) .4117(6) .7716(7)
C(41) .776(2) .2630(10) .7070(10)
C(42) .786(2) .326(2) .772(2)
O(1W) .9740(10) .4580(10) .600(2)
H(1) .2322 -.2256 .0232
H(2) .3306 -.3335 .0982
H(3) .3054 -.4602 .0074
H(4) .1803 -.4813 -.1532
H(5) .0841 -.3730 -.2297
H(6) -.0611 -.3075 -.1947
H(7) -.1999 -.3571 -.3295
H(8) -.2604 -.3149 -.4822
H(9) -.1863 -.2209 -.5032
H(10) -.0425 -.1727 -.3708
H(11) .1947 -.0824 -.1568
H(12) .2854 -.0718 -.2444
H(13) .2923 -.1725 -.3717
H(14) .2131 -.2851 -.4108
H(15) .1210 -.2951 -.3257
H(16) .3541 .0954 .4602
H(17) .3509 .1012 .6153
H(18) .2516 .0233 .6303
H(19) .1601 -.0627 .4890
H(20) .1639 -.0718 .3339
H(21) .2511 .1644 .2728
H(22) .3571 .2613 .3165
H(23) .5225 .2265 .3586
H(24) .5815 .0958 .3586
H(25) .4780 -.0010 .3172
H(26) .3321 -.1059 .1243
H(27) .4515 -.2117 .1344
H(28) .5396 -.2636 .2841
H(29) .5089 -.2068 .4248
H(30) .3916 -.1001 .4154
H(31) .0809 .0365 -.2735
H(32) .0407 .0433 -.4428
H(33) -.0092 .1653 -.4972
H(34) -.0106 .2785 -.3869
H(35) .0377 .2723 -.2180
H(36) .2901 .1091 .0772
H(37) .4553 .0823 .1182
H(38) .5159 .0801 .0028
H(39) .4082 .1048 -.1586
H(40) .2413 .1367 -.2013
H(41) .2443 .2730 -.0215
H(42) .2321 .4067 .0382
H(43) .0960 .4640 .0649
H(44) -.0270 .3891 .0305
H(45) -.0162 .2547 -.0312
H(46) .4855 .3989 .9489
H(47) .3727 .3175 .9262
H(48) .2318 .3055 .7793
H(49) .2089 .3704 .6508
H(50) .2762 .5470 .4612
H(51) .3362 .4725 .3532
H(52) .4613 .3766 .4083
H(53) .5231 .3528 .5729
H(54) .6012 .6172 .7980
H(55) .5751 .7388 .8824
H(56) .4391 .7684 .9076
H(57) .3261 .6757 .8508
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Co(2) Co(1) Co(2) . 2 91.13(6) yes
Co(2) Co(1) Co(3) 2 2 60.56(5) yes
Co(2) Co(1) Co(3) . 2 60.43(5) yes
Co(2) Co(1) Co(3) 2 . 60.36(5) yes
Co(2) Co(1) Co(3) . . 60.23(5) yes
Co(3) Co(1) Co(3) . 2 90.24(5) yes
Co(2) Co(1) S(1) . . 49.66(7) yes
Co(2) Co(1) S(2) . 2 109.56(8) yes
Co(2) Co(1) S(2) 2 2 49.67(6) yes
Co(2) Co(1) S(3) . 2 109.81(8) yes
Co(2) Co(1) S(3) 2 2 49.79(6) yes
Co(2) Co(1) S(4) . . 49.70(6) yes
Co(2) Co(1) S(4) 2 . 110.69(8) yes
Co(2) Co(1) P(1) 2 . 122.08(8) yes
Co(2) Co(1) P(1) . . 146.64(8) yes
Co(3) Co(1) S(1) . . 50.29(7) yes
S(1) Co(1) S(2) . 2 154.61(9) yes
S(2) Co(1) S(3) 2 2 87.37(9) yes
S(3) Co(1) S(4) 2 . 155.24(9) yes
Co(1) Co(2) Co(1) . 2 88.87(6) yes
Co(1) Co(2) Co(3) 2 2 59.68(5) yes
Co(1) Co(2) Co(3) 2 . 59.28(5) yes
Co(1) Co(2) Co(3) . 2 59.15(5) yes
Co(1) Co(2) Co(3) . . 59.55(5) yes
Co(3) Co(2) Co(3) . 2 89.11(6) yes
Co(1) Co(2) S(1) . . 49.73(6) yes
Co(1) Co(2) S(2) . . 108.00(8) yes
Co(1) Co(2) S(2) 2 . 49.61(6) yes
Co(1) Co(2) P(2) . . 133.90(8) yes
Co(1) S(1) Co(2) . . 80.61(8) yes
Co(2) S(1) Co(3) . . 80.42(8) yes
Co(3) S(1) Co(1) . . 79.71(8) yes
Co(3) Co(1) S(3) . 2 50.07(6) yes
Co(3) Co(1) S(3) 2 2 109.73(7) yes
Co(3) Co(1) P(1) . . 130.95(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co(1) Co(2) . 2.884(2) yes
Co(1) Co(2) 2 2.872(2) yes
Co(1) Co(3) . 2.864(2) yes
Co(1) Co(3) 2 2.847(2) yes
Co(1) S(1) . 2.230(2) yes
Co(1) S(2) 2 2.217(2) yes
Co(1) S(3) 2 2.236(2) yes
Co(1) S(4) . 2.258(3) yes
Co(1) P(1) . 2.159(3) yes
Co(2) Co(3) . 2.884(2) yes
Co(2) Co(3) 2 2.884(2) yes
Co(2) S(1) . 2.228(2) yes
Co(2) S(2) . 2.219(2) yes
Co(2) P(2) . 2.170(3) yes
Co(3) S(1) . 2.239(3) yes
Co(3) S(4) 2 2.249(3) yes
Co(3) P(3) . 2.157(2) yes
P(1) C(111) . 1.846(9) yes
P(1) C(121) . 1.832(8) yes
P(1) C(131) . 1.849(8) yes
Co(2) S(3) . 2.227(2) no
Co(2) S(4) . 2.234(2) no
Co(3) S(2) . 2.203(3) no
Co(3) S(3) 2 2.232(3) no
P(2) C(211) . 1.830(8) no
P(2) C(231) . 1.833(8) no
P(2) C(221) . 1.846(8) no
P(3) C(311) . 1.829(9) no
P(3) C(321) . 1.844(9) no
P(3) C(331) . 1.849(9) no
C(111) C(112) . 1.370(10) no
C(111) C(116) . 1.390(10) no
C(112) C(113) . 1.400(10) no
C(113) C(114) . 1.380(10) no
C(114) C(115) . 1.360(10) no
C(115) C(116) . 1.410(10) no
C(121) C(122) . 1.380(10) no
C(121) C(126) . 1.400(10) no
C(122) C(123) . 1.380(10) no
C(123) C(124) . 1.35(2) no
C(124) C(125) . 1.36(2) no
C(125) C(126) . 1.390(10) no
C(131) C(132) . 1.360(10) no
C(131) C(136) . 1.390(10) no
C(132) C(133) . 1.400(10) no
C(133) C(134) . 1.370(10) no
C(134) C(135) . 1.370(10) no
C(135) C(136) . 1.390(10) no
C(211) C(212) . 1.370(10) no
C(211) C(216) . 1.380(10) no
C(212) C(213) . 1.390(10) no
C(213) C(214) . 1.360(10) no
C(214) C(215) . 1.370(10) no
C(215) C(216) . 1.390(10) no
C(221) C(222) . 1.370(10) no
C(221) C(226) . 1.380(10) no
C(222) C(223) . 1.390(10) no
C(223) C(224) . 1.370(10) no
C(224) C(225) . 1.360(10) no
C(225) C(226) . 1.380(10) no
C(231) C(232) . 1.370(10) no
C(231) C(236) . 1.380(10) no
C(232) C(233) . 1.400(10) no
C(233) C(234) . 1.370(10) no
C(234) C(235) . 1.380(10) no
C(235) C(236) . 1.400(10) no
C(311) C(316) . 1.370(10) no
C(311) C(312) . 1.380(10) no
C(312) C(313) . 1.390(10) no
C(313) C(314) . 1.39(2) no
C(314) C(315) . 1.34(2) no
C(315) C(316) . 1.37(2) no
C(321) C(322) . 1.360(10) no
C(321) C(326) . 1.400(10) no
C(322) C(323) . 1.380(10) no
C(323) C(324) . 1.350(10) no
C(324) C(325) . 1.370(10) no
C(325) C(326) . 1.390(10) no
C(331) C(336) . 1.370(10) no
C(331) C(332) . 1.370(10) no
C(332) C(333) . 1.380(10) no
C(333) C(334) . 1.36(2) no
C(334) C(335) . 1.340(10) no
C(335) C(336) . 1.390(10) no
P(01) C(021) . 1.91(2) no
P(01) C(031) . 1.93(2) no
P(01) C(011) . 1.97(2) no
P(01') C(022) . 1.860(10) no
P(01') C(016) . 1.91(2) no
P(01') C(036) . 2.07(2) no
C(011) C(012) . 1.30(2) no
C(011) C(016) . 1.33(3) no
C(012) C(013) . 1.33(2) no
C(013) C(014) . 1.34(2) no
C(014) C(015) . 1.35(2) no
C(015) C(016) . 1.33(2) no
C(021) C(022) . 1.35(2) no
C(021) C(026) . 1.37(2) no
C(022) C(023) . 1.34(2) no
C(023) C(024) . 1.33(2) no
C(024) C(025) . 1.34(2) no
C(025) C(026) . 1.37(2) no
C(031) C(036) . 1.27(3) no
C(031) C(032) . 1.35(3) no
C(032) C(033) . 1.33(2) no
C(033) C(034) . 1.29(2) no
C(034) C(035) . 1.36(2) no
C(035) C(036) . 1.30(3) no
Cl(1) C(41) . 1.76(2) no
Cl(2) C(42) . 1.83(3) no
Cl(2') C(42) . 1.58(3) no
C(41) C(42) . 1.28(2) no