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#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/01/4100138.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_4100138
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043078e
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C9 H27 I5 Mo1 P3'
_chemical_formula_sum            'C9 H27 I5 Mo P3'
_chemical_formula_weight         958.66
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1302(9)
_cell_length_b                   15.0703(13)
_cell_length_c                   18.1518(16)
_cell_measurement_temperature    180(2)
_cell_volume                     2497.6(4)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    2.549
_cod_original_formula_sum        'C9 H27 I5 Mo1 P3'
_cod_database_code               4100138
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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 0.25598(10) 0.95723(6) 0.81815(4) 0.02428(18) Uani 1 1 d . . .
I1 I -0.01652(9) 1.02056(7) 0.77531(4) 0.0472(2) Uani 1 1 d . . .
I2 I 0.25735(9) 1.06746(5) 0.94174(4) 0.03521(17) Uani 1 1 d . . .
I3 I 0.52810(9) 0.89220(6) 0.86119(5) 0.0473(2) Uani 1 1 d . . .
I4 I 0.26377(9) 0.84154(6) 0.69913(4) 0.0421(2) Uani 1 1 d . . .
P1 P 0.1140(4) 0.8442(2) 0.89510(17) 0.0415(7) Uani 1 1 d . . .
P2 P 0.3658(4) 1.0815(2) 0.73873(17) 0.0392(7) Uani 1 1 d . . .
I5 I 0.58255(9) 0.87308(6) 0.59578(5) 0.0457(2) Uani 1 1 d . . .
P3 P 0.8132(4) 0.8919(2) 0.53584(16) 0.0373(7) Uani 1 1 d . . .
C11 C -0.0259(18) 0.8917(12) 0.9529(9) 0.062(4) Uani 1 1 d . . .
H11A H -0.0863 0.8452 0.9725 0.092 Uiso 1 1 calc R . .
H11B H -0.0852 0.9315 0.9243 0.092 Uiso 1 1 calc R . .
H11C H 0.0191 0.9237 0.9926 0.092 Uiso 1 1 calc R . .
C12 C 0.227(3) 0.7805(17) 0.9597(11) 0.116(11) Uani 1 1 d . . .
H12A H 0.1654 0.7556 0.9974 0.174 Uiso 1 1 calc R . .
H12B H 0.2981 0.8189 0.9818 0.174 Uiso 1 1 calc R . .
H12C H 0.2757 0.7336 0.9337 0.174 Uiso 1 1 calc R . .
C13 C 0.023(4) 0.7579(18) 0.8483(14) 0.156(16) Uani 1 1 d . . .
H13A H -0.0120 0.7793 0.8017 0.234 Uiso 1 1 calc R . .
H13B H -0.0587 0.7379 0.8773 0.234 Uiso 1 1 calc R . .
H13C H 0.0893 0.7095 0.8404 0.234 Uiso 1 1 calc R . .
C21 C 0.316(3) 1.1908(10) 0.7710(8) 0.076(6) Uani 1 1 d . . .
H21A H 0.2199 1.1891 0.7920 0.114 Uiso 1 1 calc R . .
H21B H 0.3180 1.2317 0.7305 0.114 Uiso 1 1 calc R . .
H21C H 0.3853 1.2097 0.8078 0.114 Uiso 1 1 calc R . .
C22 C 0.5722(16) 1.0875(14) 0.7319(8) 0.069(5) Uani 1 1 d . . .
H22A H 0.6115 1.1104 0.7771 0.103 Uiso 1 1 calc R . .
H22B H 0.5991 1.1259 0.6919 0.103 Uiso 1 1 calc R . .
H22C H 0.6108 1.0292 0.7231 0.103 Uiso 1 1 calc R . .
C23 C 0.3046(17) 1.0846(10) 0.6422(6) 0.050(3) Uani 1 1 d . . .
H23A H 0.3462 1.1354 0.6181 0.075 Uiso 1 1 calc R . .
H23B H 0.1997 1.0883 0.6406 0.075 Uiso 1 1 calc R . .
H23C H 0.3360 1.0316 0.6175 0.075 Uiso 1 1 calc R . .
C31 C 0.8755(17) 1.0010(10) 0.5562(7) 0.053(4) Uani 1 1 d . . .
H31A H 0.8327 1.0422 0.5221 0.080 Uiso 1 1 calc R . .
H31B H 0.9803 1.0031 0.5521 0.080 Uiso 1 1 calc R . .
H31C H 0.8471 1.0166 0.6054 0.080 Uiso 1 1 calc R . .
C32 C 0.9329(16) 0.8115(11) 0.5714(9) 0.062(4) Uani 1 1 d . . .
H32A H 0.9449 0.8206 0.6234 0.093 Uiso 1 1 calc R . .
H32B H 1.0263 0.8165 0.5474 0.093 Uiso 1 1 calc R . .
H32C H 0.8931 0.7535 0.5627 0.093 Uiso 1 1 calc R . .
C33 C 0.7986(18) 0.8763(11) 0.4391(6) 0.056(4) Uani 1 1 d . . .
H33A H 0.8844 0.8995 0.4154 0.084 Uiso 1 1 calc R . .
H33B H 0.7135 0.9068 0.4211 0.084 Uiso 1 1 calc R . .
H33C H 0.7901 0.8141 0.4285 0.084 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 P1 2.556(3) . ?
Mo1 P2 2.567(3) . ?
Mo1 I1 2.7759(12) . ?
Mo1 I4 2.7771(11) . ?
Mo1 I3 2.7827(12) . ?
Mo1 I2 2.7915(10) . ?
P1 C13 1.76(2) . ?
P1 C11 1.802(16) . ?
P1 C12 1.832(18) . ?
P2 C21 1.805(16) . ?
P2 C23 1.840(13) . ?
P2 C22 1.891(14) . ?
I5 P3 2.387(3) . ?
P3 C32 1.755(17) . ?
P3 C33 1.777(11) . ?
P3 C31 1.778(14) . ?
