#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:43:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178751 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100559.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_4100559
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C26 H37 Mo1 O3 P1 S1'
_chemical_formula_sum            'C26 H37 Mo O3 P S'
_chemical_formula_weight         556.53
_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                 122.007(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.656(10)
_cell_length_b                   9.859(3)
_cell_length_c                   20.754(7)
_cell_measurement_temperature    120.0(1)
_cell_measurement_wavelength     0.71073
_cell_volume                     5319(3)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.39
_refine_diff_density_rms         0.16
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100559
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
Mo1 Mo 0.169913(12) 0.14589(4) 0.157215(19) 0.01706(14) Uani 1 1 d . . .
P1 P 0.10380(4) 0.09964(11) 0.18309(6) 0.0160(2) Uani 1 1 d . . .
S1 S 0.16256(4) -0.03140(11) 0.23988(6) 0.0207(2) Uani 1 1 d . . .
O1 O 0.07783(11) 0.2089(3) -0.00640(17) 0.0278(7) Uani 1 1 d . . .
O2 O 0.17286(13) -0.1084(4) 0.07148(18) 0.0335(8) Uani 1 1 d . . .
O3 O 0.04992(10) 0.0249(3) 0.12572(15) 0.0184(6) Uani 1 1 d . . .
C1 C 0.11203(16) 0.1846(5) 0.0548(3) 0.0239(10) Uani 1 1 d . . .
C2 C 0.17153(15) -0.0160(5) 0.1032(2) 0.0216(9) Uani 1 1 d . . .
C3 C 0.04874(17) -0.0873(5) 0.0807(3) 0.0272(10) Uani 1 1 d . . .
H3A H 0.0593 -0.0572 0.047 0.041 Uiso 1 1 calc R . .
H3B H 0.0144 -0.123 0.0516 0.041 Uiso 1 1 calc R . .
H3C H 0.0718 -0.1568 0.1135 0.041 Uiso 1 1 calc R . .
C4 C 0.25828(15) 0.1871(5) 0.2184(3) 0.0265(10) Uani 1 1 d . . .
H4 H 0.2808 0.1183 0.2238 0.032 Uiso 1 1 calc R . .
C5 C 0.23142(15) 0.2760(4) 0.1553(3) 0.0235(9) Uani 1 1 d . . .
H5 H 0.2334 0.2764 0.1122 0.028 Uiso 1 1 calc R . .
C6 C 0.20144(17) 0.3626(5) 0.1696(3) 0.0283(10) Uani 1 1 d . . .
H6 H 0.1797 0.4301 0.1371 0.034 Uiso 1 1 calc R . .
C7 C 0.20958(17) 0.3308(5) 0.2416(3) 0.0276(10) Uani 1 1 d . . .
H7 H 0.1946 0.3736 0.2651 0.033 Uiso 1 1 calc R . .
C8 C 0.24473(15) 0.2218(5) 0.2711(2) 0.0275(10) Uani 1 1 d . . .
H8 H 0.2569 0.18 0.3178 0.033 Uiso 1 1 calc R . .
C9 C 0.09410(14) 0.2061(4) 0.2468(2) 0.0156(8) Uani 1 1 d . . .
C10 C 0.08804(15) 0.3467(4) 0.2349(2) 0.0185(9) Uani 1 1 d . . .
C11 C 0.11291(15) 0.4326(4) 0.2980(2) 0.0190(9) Uani 1 1 d . . .
H11 H 0.11 0.5259 0.2902 0.023 Uiso 1 1 calc R . .
C12 C 0.14191(15) 0.3836(4) 0.3724(2) 0.0187(9) Uani 1 1 d . . .
C13 C 0.13847(14) 0.2467(4) 0.3820(2) 0.0192(9) Uani 1 1 d . . .
H13 H 0.1536 0.2135 0.4313 0.023 Uiso 1 1 calc R . .
C14 C 0.11358(14) 0.1556(4) 0.3220(2) 0.0167(8) Uani 1 1 d . . .
C15 C 0.05173(16) 0.4194(4) 0.1580(2) 0.0218(9) Uani 1 1 d . . .
C16 C 0.08192(18) 0.5097(5) 0.1348(3) 0.0334(11) Uani 1 1 d . . .
H16A H 0.1034 0.4541 0.1248 0.05 Uiso 1 1 calc R . .
H16B H 0.1029 0.572 0.1751 0.05 Uiso 1 1 calc R . .
H16C H 0.0583 0.5596 0.0897 0.05 Uiso 1 1 calc R . .
C17 C 0.01856(17) 0.3227(5) 0.0920(2) 0.0272(10) Uani 1 1 d . . .
H17A H -0.0073 0.3735 0.0492 0.041 Uiso 1 1 calc R . .
H17B H 0.0023 0.2581 0.1073 0.041 Uiso 1 1 calc R . .
H17C H 0.0399 0.2756 0.0782 0.041 Uiso 1 1 calc R . .
C18 C 0.01419(18) 0.5071(5) 0.1678(3) 0.0347(12) Uani 1 1 d . . .
H18A H -0.0097 0.5506 0.1205 0.052 Uiso 1 1 calc R . .
H18B H 0.0331 0.5748 0.206 0.052 Uiso 1 1 calc R . .
H18C H -0.0043 0.4508 0.1832 0.052 Uiso 1 1 calc R . .
C19 C 0.17213(15) 0.4816(4) 0.4382(2) 0.0193(9) Uani 1 1 d . . .
C20 C 0.13411(16) 0.5662(5) 0.4481(3) 0.0269(10) Uani 1 1 d . . .
H20A H 0.1111 0.6132 0.4017 0.04 Uiso 1 1 calc R . .
H20B H 0.1527 0.6308 0.4883 0.04 Uiso 1 1 calc R . .
H20C H 0.1147 0.5075 0.4607 0.04 Uiso 1 1 calc R . .
C21 C 0.20536(17) 0.5759(5) 0.4225(3) 0.0277(10) Uani 1 1 d . . .
H21A H 0.2277 0.5225 0.4133 0.042 Uiso 1 1 calc R . .
H21B H 0.2257 0.6334 0.4657 0.042 Uiso 1 1 calc R . .
H21C H 0.1835 0.6308 0.3787 0.042 Uiso 1 1 calc R . .
C22 C 0.20792(18) 0.4083(5) 0.5136(2) 0.0291(11) Uani 1 1 d . . .
H22A H 0.1879 0.3522 0.5262 0.044 Uiso 1 1 calc R . .
H22B H 0.2266 0.4739 0.5531 0.044 Uiso 1 1 calc R . .
H22C H 0.2317 0.3527 0.5086 0.044 Uiso 1 1 calc R . .
C23 C 0.10291(14) 0.0145(4) 0.3438(2) 0.0185(9) Uani 1 1 d . . .
C24 C 0.06933(16) 0.0466(5) 0.3768(2) 0.0245(10) Uani 1 1 d . . .
H24A H 0.0579 -0.0366 0.3872 0.037 Uiso 1 1 calc R . .
H24B H 0.04 0.0991 0.3408 0.037 Uiso 1 1 calc R . .
H24C H 0.0891 0.0972 0.4231 0.037 Uiso 1 1 calc R . .
C25 C 0.15234(15) -0.0569(5) 0.4046(2) 0.0240(10) Uani 1 1 d . . .
H25A H 0.1436 -0.1384 0.4206 0.036 Uiso 1 1 calc R . .
H25B H 0.1714 0.0023 0.4474 0.036 Uiso 1 1 calc R . .
H25C H 0.1729 -0.0794 0.3838 0.036 Uiso 1 1 calc R . .
C26 C 0.07096(15) -0.0858(4) 0.2784(2) 0.0216(9) Uani 1 1 d . . .
H26A H 0.0916 -0.1199 0.2597 0.032 Uiso 1 1 calc R . .
H26B H 0.0413 -0.0401 0.238 0.032 Uiso 1 1 calc R . .
H26C H 0.06 -0.1599 0.2965 0.032 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
Mo1 C1 1.953(5) . ?
Mo1 C2 1.966(5) . ?
Mo1 C5 2.298(4) . ?
Mo1 C6 2.303(5) . ?
Mo1 C4 2.339(4) . ?
Mo1 C7 2.369(4) . ?
Mo1 C8 2.379(4) . ?
Mo1 P1 2.3995(13) . ?
Mo1 S1 2.5415(12) . ?
P1 O3 1.614(3) . ?
P1 C9 1.832(4) . ?
P1 S1 2.0130(15) . ?
O1 C1 1.166(5) . ?
O2 C2 1.137(5) . ?
O3 C3 1.435(5) . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C4 C8 1.402(6) . ?
C4 C5 1.421(6) . ?
C4 H4 0.93 . ?
C5 C6 1.396(6) . ?
C5 H5 0.93 . ?
C6 C7 1.414(7) . ?
C6 H6 0.93 . ?
C7 C8 1.411(7) . ?
C7 H7 0.93 . ?
C8 H8 0.93 . ?
C9 C10 1.403(6) . ?
C9 C14 1.432(6) . ?
C10 C11 1.398(6) . ?
C10 C15 1.555(6) . ?
C11 C12 1.397(6) . ?
C11 H11 0.93 . ?
C12 C13 1.376(6) . ?
C12 C19 1.522(6) . ?
C13 C14 1.391(6) . ?
C13 H13 0.93 . ?
C14 C23 1.550(6) . ?
C15 C17 1.530(6) . ?
C15 C16 1.535(6) . ?
C15 C18 1.537(6) . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 C20 1.533(6) . ?
C19 C22 1.534(6) . ?
C19 C21 1.537(6) . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 C25 1.536(5) . ?
C23 C26 1.540(5) . ?
C23 C24 1.542(6) . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
