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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/4/10/05/4100560.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_4100560
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C25 H34 Br1 Mo1 O3 P1'
_chemical_formula_sum            'C25 H34 Br Mo O3 P'
_chemical_formula_weight         589.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.57(3)
_cell_angle_beta                 108.57(3)
_cell_angle_gamma                103.77(3)
_cell_formula_units_Z            2
_cell_length_a                   10.903(2)
_cell_length_b                   11.395(2)
_cell_length_c                   12.157(2)
_cell_measurement_temperature    298(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     1299.8(5)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.506
_cod_database_code               4100560
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 1.21287(2) 0.55449(2) 0.30312(2) 0.03571(9) Uani 1 1 d . . .
Br1 Br 1.38226(4) 0.67323(4) 0.54325(3) 0.05888(12) Uani 1 1 d . . .
P3 P 1.05259(8) 0.64819(7) 0.37262(7) 0.03566(17) Uani 1 1 d . . .
O3 O 1.0979(2) 0.7027(2) 0.5205(2) 0.0489(5) Uani 1 1 d D . .
C11 C 1.3679(3) 0.6747(3) 0.2904(3) 0.0533(8) Uani 1 1 d . . .
O11 O 1.4541(3) 0.7391(3) 0.2767(3) 0.0831(9) Uani 1 1 d . . .
C12 C 1.1282(3) 0.6155(3) 0.1714(3) 0.0414(7) Uani 1 1 d . . .
O12 O 1.0840(3) 0.6527(3) 0.0934(2) 0.0586(6) Uani 1 1 d . . .
C21 C 1.2495(4) 0.3718(3) 0.3532(3) 0.0545(8) Uani 1 1 d . . .
H21 H 1.305 0.3767 0.4315 0.065 Uiso 1 1 calc R . .
C22 C 1.2933(4) 0.3832(3) 0.2600(4) 0.0585(9) Uani 1 1 d . . .
H22 H 1.3832 0.3985 0.2657 0.07 Uiso 1 1 calc R . .
C23 C 1.1787(4) 0.3677(3) 0.1549(3) 0.0552(9) Uani 1 1 d . . .
H23 H 1.1791 0.3696 0.0789 0.066 Uiso 1 1 calc R . .
C24 C 1.0633(3) 0.3488(3) 0.1864(3) 0.0475(7) Uani 1 1 d . . .
H24 H 0.9738 0.3366 0.135 0.057 Uiso 1 1 calc R . .
C25 C 1.1077(3) 0.3516(3) 0.3101(3) 0.0485(8) Uani 1 1 d . . .
H25 H 1.0531 0.3419 0.3547 0.058 Uiso 1 1 calc R . .
C31 C 0.9797(3) 0.7583(3) 0.3083(2) 0.0322(6) Uani 1 1 d . . .
C32 C 0.8393(3) 0.6898(3) 0.2301(3) 0.0353(6) Uani 1 1 d . . .
C33 C 0.7606(3) 0.7451(3) 0.1613(3) 0.0420(7) Uani 1 1 d . . .
H33 H 0.6685 0.6974 0.1099 0.05 Uiso 1 1 calc R . .
C34 C 0.8155(3) 0.8691(3) 0.1671(3) 0.0444(7) Uani 1 1 d . A .
C35 C 0.9534(3) 0.9360(3) 0.2453(3) 0.0446(7) Uani 1 1 d . . .
H35 H 0.9912 1.0203 0.2501 0.053 Uiso 1 1 calc R . .
C36 C 1.0392(3) 0.8869(3) 0.3172(3) 0.0373(6) Uani 1 1 d . . .
C41 C 0.7760(3) 0.5499(3) 0.2190(3) 0.0379(6) Uani 1 1 d . . .
C42 C 0.8808(3) 0.5296(3) 0.3239(3) 0.0429(7) Uani 1 1 d . . .
H42A H 0.8827 0.4428 0.2958 0.051 Uiso 1 1 calc R . .
H42B H 0.8542 0.5396 0.3937 0.051 Uiso 1 1 calc R . .
C43 C 0.7514(4) 0.4583(3) 0.0922(3) 0.0550(8) Uani 1 1 d . . .
H43A H 0.6842 0.4723 0.0282 0.083 Uiso 1 1 calc R . .
H43B H 0.7182 0.3705 0.0876 0.083 Uiso 1 1 calc R . .
H43C H 0.8364 0.4746 0.081 0.083 Uiso 1 1 calc R . .
C44 C 0.6381(3) 0.5261(4) 0.2337(4) 0.0579(9) Uani 1 1 d . . .
H44A H 0.6498 0.5914 0.3075 0.087 Uiso 1 1 calc R . .
H44B H 0.6088 0.4425 0.2399 0.087 Uiso 1 1 calc R . .
H44C H 0.5697 0.5295 0.1628 0.087 Uiso 1 1 calc R . .
C61 C 0.7312(4) 0.9336(4) 0.0919(3) 0.0624(10) Uani 1 1 d D . .
C51 C 1.1876(3) 0.9814(3) 0.3978(3) 0.0441(7) Uani 1 1 d . . .
C52 C 1.2785(4) 0.9319(4) 0.4816(4) 0.0754(12) Uani 1 1 d . . .
H52A H 1.3691 0.9961 0.5267 0.113 Uiso 1 1 calc R . .
H52B H 1.2842 0.8544 0.4327 0.113 Uiso 1 1 calc R . .
H52C H 1.2403 0.9133 0.539 0.113 Uiso 1 1 calc R . .
C53 C 1.2571(4) 1.0137(5) 0.3114(4) 0.0893(15) Uani 1 1 d . . .
H53A H 1.3483 1.0761 0.3604 0.134 Uiso 1 1 calc R . .
H53B H 1.2036 1.0487 0.2579 0.134 Uiso 1 1 calc R . .
H53C H 1.2627 0.9364 0.262 0.134 Uiso 1 1 calc R . .
C54 C 1.1839(4) 1.1048(3) 0.4800(4) 0.0711(11) Uani 1 1 d . . .
H54A H 1.1404 1.0846 0.5335 0.107 Uiso 1 1 calc R . .
H54B H 1.1325 1.1431 0.4288 0.107 Uiso 1 1 calc R . .
H54C H 1.2763 1.1645 0.5293 0.107 Uiso 1 1 calc R . .
C62 C 0.7301(8) 1.0542(7) 0.1795(6) 0.074(2) Uani 0.65 1 d P A 1
H62A H 0.8217 1.1029 0.2418 0.11 Uiso 0.65 1 calc PR A 1
H62B H 0.6693 1.0299 0.2186 0.11 Uiso 0.65 1 calc PR A 1
H62C H 0.6986 1.1062 0.1335 0.11 Uiso 0.65 1 calc PR A 1
C63 C 0.5908(7) 0.8413(6) 0.0001(7) 0.081(2) Uani 0.65 1 d P A 1
H63A H 0.534 0.8199 0.0435 0.122 Uiso 0.65 1 calc PR A 1
H63B H 0.599 0.7641 -0.0463 0.122 Uiso 0.65 1 calc PR A 1
H63C H 0.5495 0.881 -0.0555 0.122 Uiso 0.65 1 calc PR A 1
C64 C 0.8141(7) 0.9834(7) 0.0138(6) 0.0740(18) Uani 0.65 1 d PD A 1
H64A H 0.7645 1.0245 -0.0351 0.111 Uiso 0.65 1 calc PR A 1
H64B H 0.8229 0.911 -0.04 0.111 Uiso 0.65 1 calc PR A 1
H64C H 0.9042 1.0441 0.07 0.111 Uiso 0.65 1 calc PR A 1
C73 C 0.6528(18) 0.8579(17) -0.0387(15) 0.094(5) Uiso 0.35 1 d P A 2
H73A H 0.5983 0.9029 -0.0769 0.141 Uiso 0.35 1 calc PR A 2
H73B H 0.5932 0.7756 -0.0481 0.141 Uiso 0.35 1 calc PR A 2
H73C H 0.7148 0.8448 -0.0777 0.141 Uiso 0.35 1 calc PR A 2
C74 C 0.775(2) 1.0654(19) 0.1279(19) 0.115(6) Uiso 0.35 1 d P A 2
H74A H 0.8422 1.0939 0.096 0.173 Uiso 0.35 1 calc PR A 2
H74B H 0.8161 1.1029 0.2169 0.173 Uiso 0.35 1 calc PR A 2
H74C H 0.698 1.092 0.0962 0.173 Uiso 0.35 1 calc PR A 2
C72 C 0.5919(15) 0.9171(17) 0.1262(16) 0.109(5) Uiso 0.35 1 d PD A 2
H72A H 0.6204 0.9422 0.2145 0.163 Uiso 0.35 1 calc PR A 2
H72B H 0.5314 0.8285 0.0869 0.163 Uiso 0.35 1 calc PR A 2
H72C H 0.5443 0.9712 0.0968 0.163 Uiso 0.35 1 calc PR A 2
H3 H 1.178(2) 0.717(3) 0.557(3) 0.045(10) Uiso 1 1 d 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 C12 1.956(3) . ?
Mo1 C11 1.982(4) . ?
Mo1 C23 2.276(3) . ?
Mo1 C24 2.281(3) . ?
Mo1 C22 2.334(3) . ?
Mo1 C25 2.359(3) . ?
Mo1 C21 2.396(3) . ?
Mo1 P3 2.5065(10) . ?
Mo1 Br1 2.6745(15) . ?
P3 O3 1.609(2) . ?
P3 C42 1.836(3) . ?
P3 C31 1.842(3) . ?
C11 O11 1.133(4) . ?
C12 O12 1.149(4) . ?
C21 C22 1.385(5) . ?
C21 C25 1.404(5) . ?
C22 C23 1.411(5) . ?
C23 C24 1.414(5) . ?
C24 C25 1.415(5) . ?
C31 C32 1.410(4) . ?
C31 C36 1.415(4) . ?
C32 C33 1.377(4) . ?
C32 C41 1.531(4) . ?
C33 C34 1.372(4) . ?
C34 C35 1.387(4) . ?
C34 C61 1.531(4) . ?
C35 C36 1.388(4) . ?
C36 C51 1.539(4) . ?
C41 C43 1.526(4) . ?
C41 C42 1.527(4) . ?
C41 C44 1.539(4) . ?
C61 C74 1.368(19) . ?
C61 C73 1.446(17) . ?
C61 C63 1.500(7) . ?
C61 C62 1.517(7) . ?
C61 C64 1.617(7) . ?
C61 C72 1.680(13) . ?
C51 C52 1.501(5) . ?
C51 C54 1.524(5) . ?
C51 C53 1.544(5) . ?
