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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/4/10/01/4100139.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_4100139
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043078e
_journal_year                    2005
_chemical_formula_moiety         'C10 H29 Cl2 I3 Mo1 P3'
_chemical_formula_sum            'C10 H29 Cl2 I3 Mo P3'
_chemical_formula_weight         789.78
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2b'
_space_group_name_H-M_alt        'P b c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2b'
_symmetry_space_group_name_H-M   'P b c 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2861(8)
_cell_length_b                   18.0913(15)
_cell_length_c                   14.6712(10)
_cell_measurement_temperature    180(2)
_cell_volume                     2464.7(3)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    2.128
_cod_original_formula_sum        'C10 H29 Cl2 I3 Mo1 P3'
_cod_database_code               4100139
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, 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 0.17575(10) 0.90123(4) 0.19392(6) 0.02741(19) Uani 1 1 d . . .
I1 I -0.02963(9) 1.01098(3) 0.17274(5) 0.0394(2) Uani 1 1 d . . .
I2 I 0.37717(8) 0.79081(3) 0.22364(5) 0.03674(19) Uani 1 1 d . . .
I3 I 0.20314(10) 0.88838(4) 0.00555(5) 0.0414(2) Uani 1 1 d . . .
P1 P -0.0112(3) 0.79535(12) 0.1966(2) 0.0344(6) Uani 1 1 d . . .
P2 P 0.3934(3) 0.99226(14) 0.1974(2) 0.0371(7) Uani 1 1 d . . .
P3 P 0.1293(3) 0.92452(12) 0.3632(2) 0.0303(5) Uani 1 1 d . . .
C11 C -0.2035(13) 0.8190(7) 0.1942(13) 0.055(4) Uani 1 1 d . . .
H11A H -0.2210 0.8543 0.1466 0.082 Uiso 1 1 calc R . .
H11B H -0.2310 0.8399 0.2517 0.082 Uiso 1 1 calc R . .
H11C H -0.2591 0.7752 0.1829 0.082 Uiso 1 1 calc R . .
C12 C 0.0018(17) 0.7303(6) 0.2919(11) 0.050(3) Uani 1 1 d . . .
H12A H -0.0688 0.6920 0.2846 0.075 Uiso 1 1 calc R . .
H12B H -0.0153 0.7561 0.3481 0.075 Uiso 1 1 calc R . .
H12C H 0.0963 0.7088 0.2930 0.075 Uiso 1 1 calc R . .
C13 C 0.0026(18) 0.7335(7) 0.1004(12) 0.056(4) Uani 1 1 d . . .
H13A H -0.0511 0.6893 0.1127 0.084 Uiso 1 1 calc R . .
H13B H 0.1018 0.7212 0.0903 0.084 Uiso 1 1 calc R . .
H13C H -0.0357 0.7572 0.0471 0.084 Uiso 1 1 calc R . .
C21 C 0.3512(16) 1.0903(6) 0.1973(11) 0.052(3) Uani 1 1 d . . .
H21A H 0.4387 1.1184 0.2015 0.078 Uiso 1 1 calc R . .
H21B H 0.2906 1.1016 0.2484 0.078 Uiso 1 1 calc R . .
H21C H 0.3020 1.1028 0.1418 0.078 Uiso 1 1 calc R . .
C22 C 0.5211(17) 0.9838(6) 0.2923(11) 0.050(3) Uani 1 1 d . . .
H22A H 0.5608 0.9348 0.2930 0.074 Uiso 1 1 calc R . .
H22B H 0.4720 0.9930 0.3488 0.074 Uiso 1 1 calc R . .
H22C H 0.5972 1.0192 0.2848 0.074 Uiso 1 1 calc R . .
C23 C 0.5149(18) 0.9836(8) 0.1018(13) 0.055(3) Uani 1 1 d . . .
H23A H 0.4656 0.9971 0.0468 0.083 Uiso 1 1 calc R . .
H23B H 0.5476 0.9334 0.0973 0.083 Uiso 1 1 calc R . .
H23C H 0.5960 1.0157 0.1107 0.083 Uiso 1 1 calc R . .
C31 C -0.0544(15) 0.9114(6) 0.4035(10) 0.044(3) Uani 1 1 d . . .
H31A H -0.0812 0.8604 0.3965 0.065 Uiso 1 1 calc R . .
H31B H -0.1186 0.9419 0.3686 0.065 Uiso 1 1 calc R . .
H31C H -0.0602 0.9249 0.4667 0.065 Uiso 1 1 calc R . .
C32 C 0.1618(18) 1.0190(5) 0.4038(9) 0.046(3) Uani 1 1 d . . .
H32A H 0.1013 1.0528 0.3709 0.070 Uiso 1 1 calc R . .
H32B H 0.2609 1.0318 0.3940 0.070 Uiso 1 1 calc R . .
H32C H 0.1402 1.0219 0.4677 0.070 Uiso 1 1 calc R . .
C33 C 0.2328(17) 0.8702(6) 0.4441(9) 0.045(3) Uani 1 1 d . . .
H33A H 0.2205 0.8902 0.5042 0.068 Uiso 1 1 calc R . .
H33B H 0.3328 0.8717 0.4278 0.068 Uiso 1 1 calc R . .
H33C H 0.1996 0.8199 0.4431 0.068 Uiso 1 1 calc R . .
C1 C -0.4650(16) 0.7434(6) 0.4677(10) 0.046(3) Uani 1 1 d . . .
H1A H -0.5401 0.7436 0.4218 0.055 Uiso 1 1 calc R . .
H1B H -0.5096 0.7345 0.5265 0.055 Uiso 1 1 calc R . .
Cl11 Cl -0.3404(6) 0.6727(2) 0.4438(4) 0.0759(13) Uani 1 1 d . . .
Cl12 Cl -0.3771(4) 0.82922(17) 0.4688(3) 0.0612(10) Uani 1 1 d . . .
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 P3 2.555(3) . ?
Mo1 P1 2.585(3) . ?
Mo1 P2 2.607(3) . ?
Mo1 I1 2.7706(10) . ?
Mo1 I2 2.7711(10) . ?
Mo1 I3 2.7850(12) . ?
P1 C13 1.805(14) . ?
P1 C12 1.832(15) . ?
P1 C11 1.837(13) . ?
P2 C23 1.807(18) . ?
P2 C21 1.817(11) . ?
P2 C22 1.835(15) . ?
P3 C33 1.816(14) . ?
P3 C31 1.822(13) . ?
P3 C32 1.835(10) . ?
C1 Cl12 1.754(12) . ?
C1 Cl11 1.760(13) . ?
