#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2000024.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_2000024
_chemical_formula_sum 'C24 H66 N6 S8 W6'
_journal_volume 39
_journal_year 2000
_journal_page_first 2747
_journal_name_full 'Inorg.Chem.'
loop_
_publ_author_name
"S.Jin"
"D.Venkataraman"
"F.J.DiSalvo"
_cell_volume   2471.769
_exptl_crystal_colour 'dark red'
_exptl_crystal_density_diffrn 2.416
_exptl_crystal_description 'blocks'
_exptl_crystal_preparation 'acetonitrile'
_diffrn_ambient_temperature ?
_refine_ls_R_factor_gt 0.0768
_refine_ls_wR_factor_gt 0.0768
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/m'
_symmetry_Int_Tables_number 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,z
4 1/2+x,1/2-y,z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-z
8 -1/2-x,-1/2+y,-z
_cell_length_a 10.0667(11)
_cell_length_b 17.699(2)
_cell_length_c 14.374(2)
_cell_angle_alpha 90
_cell_angle_beta 105.171(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
S 1.02
W 1.37
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W1 W -0.8170(2) 0.50000 0.57673(15)
W2 W -0.95535(14) 0.42511(8) 0.42114(10)
S1 S -0.7478(12) 0.50000 0.4248(10)
S2 S -0.9112(15) 0.50000 0.7173(10)
S3 S -0.8333(9) 0.6387(6) 0.5684(7)
N1 N -0.5979(50) 0.50000 0.6605(34)
H1 H -0.5579(50) 0.45920 0.6421(34)
H2 H -0.5579(50) 0.54080 0.6421(34)
N2 N -0.9094(36) 0.3348(22) 0.3201(25)
H3 H -0.8722(36) 0.2960(22) 0.3587(25)
H4 H -0.9924(36) 0.3186(22) 0.2855(25)
C1 C -0.5615(62) 0.50000 0.7687(35)
H5 H -0.6012(62) 0.45570 0.7907(35)
H6 H -0.6012(62) 0.54430 0.7907(35)
C2 C -0.4062(61) 0.50000 0.8129(47)
H7 H -0.3707(61) 0.45610 0.7868(47)
H8 H -0.3707(61) 0.54390 0.7868(47)
C3 C -0.3386(81) 0.50000 0.9199(48)
H9 H -0.3764(81) 0.45630 0.9446(48)
H10 H -0.3764(81) 0.54370 0.9446(48)
C4 C -0.1875(85) 0.50000 0.9725(80)
H11 H -0.1775(85) 0.50000 1.0407(80)
H12 H -0.1445(85) 0.54430 0.955(8)
H13 H -0.1445(85) 0.45570 0.955(8)
C5 C -0.8238(75) 0.3414(51) 0.2485(48)
H14 H -0.7298(75) 0.3455(51) 0.2879(48)
H15 H -0.8467(75) 0.3907(51) 0.2193(48)
C6 C -0.8146(67) 0.2905(39) 0.1656(50)
H16 H -0.8323(67) 0.3203(39) 0.107(5)
H17 H -0.7216(67) 0.2708(39) 0.178(5)
C7 C -0.9144(68) 0.2247(40) 0.1497(59)
H18 H -1.0062(68) 0.2389(40) 0.1129(59)
H19 H -0.9183(68) 0.2006(40) 0.2095(59)
C8 C -0.8390(52) 0.1768(36) 0.0912(38)
H20 H -0.8878(52) 0.1302(36) 0.0732(38)
H21 H -0.7475(52) 0.1662(36) 0.1295(38)
H22 H -0.8344(52) 0.2038(36) 0.0343(38)
W1D* W -1.1830(2) 0.50000 0.42327(15)
W2D* W -1.04465(14) 0.57489(8) 0.57886(10)
W2B* W -0.95535(14) 0.57489(8) 0.42114(10)
W2F* W -1.04465(14) 0.42511(8) 0.57886(10)
S2D* S -1.0888(15) 0.50000 0.2827(10)
S1D* S -1.2522(12) 0.50000 0.5752(10)
S3F* S -1.1667(9) 0.6387(6) 0.4316(7)
S3D* S -1.1667(9) 0.3613(6) 0.4316(7)
S3B* S -0.8333(9) 0.3613(6) 0.5684(7)
N2F* N -1.0906(36) 0.3348(22) 0.6799(25)
H3F* H -1.1278(36) 0.2960(22) 0.6413(25)
H4F* H -1.0076(36) 0.3186(22) 0.7145(25)
C5F* C -1.1762(75) 0.3414(51) 0.7515(48)
H14F* H -1.2702(75) 0.3455(51) 0.7121(48)
H15F* H -1.1533(75) 0.3907(51) 0.7807(48)
C6F* C -1.1854(67) 0.2905(39) 0.8344(50)
H16F* H -1.1677(67) 0.3203(39) 0.893(5)
H17F* H -1.2784(67) 0.2708(39) 0.822(5)
C7F* C -1.0856(68) 0.2247(40) 0.8503(59)
H18F* H -0.9938(68) 0.2389(40) 0.8871(59)
H19F* H -1.0817(68) 0.2006(40) 0.7905(59)
C8F* C -1.1610(52) 0.1768(36) 0.9088(38)
H20F* H -1.1122(52) 0.1302(36) 0.9268(38)
H21F* H -1.2525(52) 0.1662(36) 0.8705(38)
H22F* H -1.1656(52) 0.2038(36) 0.9657(38)
N1D* N -1.4021(50) 0.50000 0.3395(34)
H1D* H -1.4421(50) 0.54080 0.3579(34)
H1F* H -1.4421(50) 0.45920 0.3579(34)
C1D* C -1.4385(62) 0.50000 0.2313(35)
H5D* H -1.3988(62) 0.54430 0.2093(35)
H5F* H -1.3988(62) 0.45570 0.2093(35)
C2D* C -1.5938(61) 0.50000 0.1871(47)
H7D* H -1.6293(61) 0.54390 0.2132(47)
H7F* H -1.6293(61) 0.45610 0.2132(47)
C3D* C -1.6614(81) 0.50000 0.0801(48)
H9D* H -1.6236(81) 0.54370 0.0554(48)
H9F* H -1.6236(81) 0.45630 0.0554(48)
C4D* C -1.8125(85) 0.50000 0.0275(80)
H11D* H -1.8225(85) 0.50000 -0.0407(80)
H12D* H -1.8555(85) 0.45570 0.045(8)
H12F* H -1.8555(85) 0.54430 0.045(8)
N2B* N -0.9094(36) 0.6652(22) 0.3201(25)
H3B* H -0.8722(36) 0.7040(22) 0.3587(25)
H4B* H -0.9924(36) 0.6814(22) 0.2855(25)
C5B* C -0.8238(75) 0.6586(51) 0.2485(48)
H14B* H -0.7298(75) 0.6545(51) 0.2879(48)
H15B* H -0.8467(75) 0.6093(51) 0.2193(48)
C6B* C -0.8146(67) 0.7095(39) 0.1656(50)
H16B* H -0.8323(67) 0.6797(39) 0.107(5)
H17B* H -0.7216(67) 0.7292(39) 0.178(5)
C7B* C -0.9144(68) 0.7753(40) 0.1497(59)
H18B* H -1.0062(68) 0.7611(40) 0.1129(59)
H19B* H -0.9183(68) 0.7994(40) 0.2095(59)
C8B* C -0.8390(52) 0.8232(36) 0.0912(38)
H20B* H -0.8878(52) 0.8698(36) 0.0732(38)
H21B* H -0.7475(52) 0.8338(36) 0.1295(38)
H22B* H -0.8344(52) 0.7962(36) 0.0343(38)
N2D* N -1.0906(36) 0.6652(22) 0.6799(25)
H3D* H -1.1278(36) 0.7040(22) 0.6413(25)
H4D* H -1.0076(36) 0.6814(22) 0.7145(25)
C5D* C -1.1762(75) 0.6586(51) 0.7515(48)
H14D* H -1.2702(75) 0.6545(51) 0.7121(48)
H15D* H -1.1533(75) 0.6093(51) 0.7807(48)
C6D* C -1.1854(67) 0.7095(39) 0.8344(50)
H16D* H -1.1677(67) 0.6797(39) 0.893(5)
H17D* H -1.2784(67) 0.7292(39) 0.822(5)
C7D* C -1.0856(68) 0.7753(40) 0.8503(59)
H18D* H -0.9938(68) 0.7611(40) 0.8871(59)
H19D* H -1.0817(68) 0.7994(40) 0.7905(59)
C8D* C -1.1610(52) 0.8232(36) 0.9088(38)
H20D* H -1.1122(52) 0.8698(36) 0.9268(38)
H21D* H -1.2525(52) 0.8338(36) 0.8705(38)
H22D* H -1.1656(52) 0.7962(36) 0.9657(38)