#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:51:58 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178758 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/12/4101233.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_4101233
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058107f
_journal_year                    2006
_chemical_formula_sum            'C23 H37 Mo P3'
_chemical_formula_weight         502.38
_chemical_name_common            (anthracene)Mo(PMe3)3
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.1160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5584(7)
_cell_length_b                   16.3202(13)
_cell_length_c                   16.2667(13)
_cell_measurement_temperature    243(2)
_cell_volume                     2531.0(3)
_diffrn_ambient_temperature      243(2)
_exptl_crystal_density_diffrn    1.318
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4101233
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.95551(2) 0.067626(12) 0.351339(13) 0.03681(6) Uani 1 1 d . . .
Mo2 Mo 0.44441(2) -0.450195(13) 0.149375(13) 0.03925(6) Uani 1 1 d . . .
P11 P 0.97638(8) 0.14680(5) 0.22649(5) 0.04879(18) Uani 1 1 d . . .
P12 P 0.95132(9) 0.19073(5) 0.43104(5) 0.05102(19) Uani 1 1 d . . .
P13 P 0.70065(7) 0.06421(5) 0.33137(4) 0.04829(16) Uani 1 1 d . . .
P21 P 0.20045(7) -0.47228(5) 0.17730(5) 0.05100(19) Uani 1 1 d . . .
P22 P 0.52952(8) -0.51989(5) 0.27559(5) 0.04682(17) Uani 1 1 d . . .
P23 P 0.45124(9) -0.57516(5) 0.07227(5) 0.04997(18) Uani 1 1 d . . .
C11 C 0.9010(4) 0.0952(2) 0.1329(2) 0.0738(10) Uani 1 1 d . . .
H11A H 0.9126 0.1297 0.0854 0.111 Uiso 1 1 calc R . .
H11B H 0.8020 0.0851 0.1380 0.111 Uiso 1 1 calc R . .
H11C H 0.9488 0.0434 0.1261 0.111 Uiso 1 1 calc R . .
C12 C 1.1551(4) 0.1687(3) 0.1964(3) 0.0836(12) Uani 1 1 d . . .
H12A H 1.1497 0.2005 0.1459 0.125 Uiso 1 1 calc R . .
H12B H 1.2036 0.1176 0.1877 0.125 Uiso 1 1 calc R . .
H12C H 1.2061 0.1996 0.2399 0.125 Uiso 1 1 calc R . .
C13 C 0.9012(5) 0.2501(2) 0.2076(2) 0.0771(11) Uani 1 1 d . . .
H13A H 0.9234 0.2690 0.1536 0.116 Uiso 1 1 calc R . .
H13B H 0.9406 0.2876 0.2493 0.116 Uiso 1 1 calc R . .
H13C H 0.8002 0.2478 0.2101 0.116 Uiso 1 1 calc R . .
C21 C 0.9590(5) 0.1807(3) 0.5440(2) 0.0754(10) Uani 1 1 d . . .
H21A H 0.9565 0.2347 0.5688 0.113 Uiso 1 1 calc R . .
H21B H 1.0452 0.1531 0.5632 0.113 Uiso 1 1 calc R . .
H21C H 0.8793 0.1490 0.5597 0.113 Uiso 1 1 calc R . .
C22 C 1.1038(4) 0.2588(2) 0.4205(2) 0.0709(10) Uani 1 1 d . . .
H22A H 1.0949 0.3071 0.4544 0.106 Uiso 1 1 calc R . .
H22B H 1.1072 0.2750 0.3633 0.106 Uiso 1 1 calc R . .
H22C H 1.1894 0.2298 0.4383 0.106 Uiso 1 1 calc R . .
C23 C 0.8127(4) 0.2684(3) 0.4219(3) 0.0809(11) Uani 1 1 d . . .
H23A H 0.8351 0.3123 0.4608 0.121 Uiso 1 1 calc R . .
H23B H 0.7240 0.2437 0.4337 0.121 Uiso 1 1 calc R . .
H23C H 0.8054 0.2903 0.3663 0.121 Uiso 1 1 calc R . .
C31 C 0.5915(4) 0.1439(3) 0.2787(3) 0.0794(12) Uani 1 1 d . . .
H31A H 0.4934 0.1285 0.2787 0.119 Uiso 1 1 calc R . .
H31B H 0.6171 0.1495 0.2224 0.119 Uiso 1 1 calc R . .
H31C H 0.6063 0.1956 0.3073 0.119 Uiso 1 1 calc R . .
C32 C 0.6212(4) -0.0252(2) 0.2771(2) 0.0670(9) Uani 1 1 d . . .
H32A H 0.5199 -0.0196 0.2730 0.100 Uiso 1 1 calc R . .
H32B H 0.6473 -0.0747 0.3075 0.100 Uiso 1 1 calc R . .
H32C H 0.6545 -0.0285 0.2223 0.100 Uiso 1 1 calc R . .
C33 C 0.6121(3) 0.0562(3) 0.4277(2) 0.0820(11) Uani 1 1 d . . .
H33A H 0.5114 0.0552 0.4152 0.123 Uiso 1 1 calc R . .
H33B H 0.6369 0.1031 0.4625 0.123 Uiso 1 1 calc R . .
H33C H 0.6414 0.0062 0.4563 0.123 Uiso 1 1 calc R . .
C41 C 0.1135(4) -0.3905(3) 0.2332(2) 0.0732(10) Uani 1 1 d . . .
H41A H 0.0174 -0.4063 0.2406 0.110 Uiso 1 1 calc R . .
H41B H 0.1143 -0.3400 0.2018 0.110 Uiso 1 1 calc R . .
H41C H 0.1633 -0.3823 0.2867 0.110 Uiso 1 1 calc R . .
C42 C 0.1380(4) -0.5597(3) 0.2374(3) 0.0811(12) Uani 1 1 d . . .
H42A H 0.0372 -0.5557 0.2404 0.122 Uiso 1 1 calc R . .
H42B H 0.1835 -0.5586 0.2926 0.122 Uiso 1 1 calc R . .
H42C H 0.1604 -0.6107 0.2106 0.122 Uiso 1 1 calc R . .
C43 C 0.0767(4) -0.4787(3) 0.0860(3) 0.0892(14) Uani 1 1 d . . .
H43A H -0.0173 -0.4875 0.1031 0.134 Uiso 1 1 calc R . .
H43B H 0.1027 -0.5239 0.0516 0.134 Uiso 1 1 calc R . .
H43C H 0.0792 -0.4280 0.0551 0.134 Uiso 1 1 calc R . .
C51 C 0.4944(4) -0.6282(2) 0.3008(2) 0.0633(9) Uani 1 1 d . . .
H51A H 0.5397 -0.6413 0.3545 0.095 Uiso 1 1 calc R . .
H51B H 0.5310 -0.6635 0.2595 0.095 Uiso 1 1 calc R . .
H51C H 0.3941 -0.6366 0.3017 0.095 Uiso 1 1 calc R . .
C52 C 0.4730(4) -0.4719(2) 0.36989(19) 0.0686(9) Uani 1 1 d . . .
H52A H 0.5105 -0.5026 0.4176 0.103 Uiso 1 1 calc R . .
H52B H 0.3714 -0.4718 0.3683 0.103 Uiso 1 1 calc R . .
H52C H 0.5074 -0.4160 0.3735 0.103 Uiso 1 1 calc R . .
C53 C 0.7202(4) -0.5218(3) 0.3001(2) 0.0734(10) Uani 1 1 d . . .
H53A H 0.7409 -0.5511 0.3514 0.110 Uiso 1 1 calc R . .
H53B H 0.7551 -0.4661 0.3056 0.110 Uiso 1 1 calc R . .
H53C H 0.7652 -0.5492 0.2561 0.110 Uiso 1 1 calc R . .
C61 C 0.4216(4) -0.5688(3) -0.0415(2) 0.0760(11) Uani 1 1 d . . .
H61A H 0.4270 -0.6232 -0.0650 0.114 Uiso 1 1 calc R . .
H61B H 0.4927 -0.5340 -0.0631 0.114 Uiso 1 1 calc R . .
H61C H 0.3295 -0.5457 -0.0559 0.114 Uiso 1 1 calc R . .
C62 C 0.3424(4) -0.6659(2) 0.0876(3) 0.0755(11) Uani 1 1 d . . .
H62A H 0.3648 -0.7083 0.0489 0.113 Uiso 1 1 calc R . .
H62B H 0.2442 -0.6513 0.0787 0.113 Uiso 1 1 calc R . .
H62C H 0.3609 -0.6860 0.1435 0.113 Uiso 1 1 calc R . .
C63 C 0.6238(4) -0.6268(2) 0.0798(2) 0.0685(10) Uani 1 1 d . . .
H63A H 0.6183 -0.6766 0.0472 0.103 Uiso 1 1 calc R . .
H63B H 0.6498 -0.6404 0.1369 0.103 Uiso 1 1 calc R . .
H63C H 0.6938 -0.5906 0.0592 0.103 Uiso 1 1 calc R . .
C101 C 1.1151(3) -0.03323(19) 0.30448(19) 0.0498(7) Uani 1 1 d . . .
C102 C 1.1842(3) 0.0233(2) 0.3608(2) 0.0591(9) Uani 1 1 d . . .
H10A H 1.2581 0.0595 0.3413 0.071 Uiso 1 1 calc R . .
C103 C 1.1393(3) 0.0345(2) 0.4404(2) 0.0634(9) Uani 1 1 d . . .
H10B H 1.1838 0.0774 0.4765 0.076 Uiso 1 1 calc R . .
C104 C 1.0205(4) -0.0082(2) 0.46580(19) 0.0611(9) Uani 1 1 d . . .
H10C H 0.9826 0.0057 0.5191 0.073 Uiso 1 1 calc R . .
C105 C 0.9416(4) -0.05831(19) 0.4092(2) 0.0555(8) Uani 1 1 d . . .
H10D H 0.8494 -0.0796 0.4234 0.067 Uiso 1 1 calc R . .
C106 C 0.9927(3) -0.07738(18) 0.32897(18) 0.0476(7) Uani 1 1 d . . .
C107 C 0.9244(3) -0.13168(18) 0.27281(19) 0.0528(7) Uani 1 1 d . . .
H10E H 0.8439 -0.1590 0.2883 0.063 Uiso 1 1 calc R . .
C108 C 0.9707(3) -0.14713(19) 0.1946(2) 0.0514(7) Uani 1 1 d . . .
C109 C 0.9017(4) -0.2032(2) 0.1382(2) 0.0614(8) Uani 1 1 d . . .
H10F H 0.8200 -0.2300 0.1526 0.074 Uiso 1 1 calc R . .
C110 C 0.9527(4) -0.2185(2) 0.0632(2) 0.0681(9) Uani 1 1 d . . .
H11D H 0.9080 -0.2571 0.0274 0.082 Uiso 1 1 calc R . .
C111 C 1.0732(4) -0.1761(2) 0.0398(2) 0.0673(9) Uani 1 1 d . . .
H11E H 1.1074 -0.1860 -0.0120 0.081 Uiso 1 1 calc R . .
C112 C 1.1386(4) -0.1216(3) 0.0915(2) 0.0660(9) Uani 1 1 d . . .
H11F H 1.2179 -0.0940 0.0747 0.079 Uiso 1 1 calc R . .
C113 C 1.0920(3) -0.1045(2) 0.17050(19) 0.0514(7) Uani 1 1 d . . .
C114 C 1.1609(3) -0.0493(2) 0.2251(2) 0.0551(8) Uani 1 1 d . . .
H11G H 1.2406 -0.0217 0.2086 0.066 Uiso 1 1 calc R . .
C201 C 0.5849(3) -0.33142(18) 0.18982(19) 0.0480(7) Uani 1 1 d . . .
C202 C 0.6534(3) -0.3833(2) 0.13350(19) 0.0536(8) Uani 1 1 d . . .
H20A H 0.7429 -0.4103 0.1520 0.064 Uiso 1 1 calc R . .
C203 C 0.5885(4) -0.4021(2) 0.0554(2) 0.0596(8) Uani 1 1 d . . .
H20B H 0.6343 -0.4413 0.0193 0.072 Uiso 1 1 calc R . .
C204 C 0.4509(4) -0.3739(2) 0.0320(2) 0.0611(8) Uani 1 1 d . . .
H20C H 0.4018 -0.3935 -0.0200 0.073 Uiso 1 1 calc R . .
C205 C 0.3766(4) -0.3300(2) 0.0891(2) 0.0594(8) Uani 1 1 d . . .
H20D H 0.2754 -0.3191 0.0766 0.071 Uiso 1 1 calc R . .
C206 C 0.4432(3) -0.30300(19) 0.1670(2) 0.0502(7) Uani 1 1 d . . .
C207 C 0.3751(3) -0.25574(18) 0.2234(2) 0.0564(8) Uani 1 1 d . . .
H20E H 0.2830 -0.2382 0.2088 0.068 Uiso 1 1 calc R . .
C208 C 0.4371(3) -0.23322(18) 0.3006(2) 0.0506(7) Uani 1 1 d . . .
C209 C 0.3675(4) -0.1843(2) 0.3578(2) 0.0627(9) Uani 1 1 d . . .
H20F H 0.2752 -0.1667 0.3441 0.075 Uiso 1 1 calc R . .
C210 C 0.4323(4) -0.1628(2) 0.4315(2) 0.0666(9) Uani 1 1 d . . .
H21D H 0.3847 -0.1302 0.4682 0.080 Uiso 1 1 calc R . .
C211 C 0.5703(4) -0.1888(2) 0.4535(2) 0.0637(9) Uani 1 1 d . . .
H21E H 0.6142 -0.1738 0.5049 0.076 Uiso 1 1 calc R . .
C212 C 0.6398(3) -0.2353(2) 0.4014(2) 0.0585(8) Uani 1 1 d . . .
H21F H 0.7320 -0.2519 0.4173 0.070 Uiso 1 1 calc R . .
C213 C 0.5779(3) -0.25995(18) 0.3230(2) 0.0491(7) Uani 1 1 d . . .
C214 C 0.6472(3) -0.30755(19) 0.26752(19) 0.0514(7) Uani 1 1 d . . .
H21H H 0.7396 -0.3245 0.2825 0.062 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 C103 2.261(3) . ?
Mo1 C105 2.268(3) . ?
Mo1 C104 2.285(3) . ?
Mo1 C102 2.297(3) . ?
Mo1 P12 2.3930(9) . ?
Mo1 C101 2.405(3) . ?
Mo1 C106 2.424(3) . ?
Mo1 P11 2.4274(8) . ?
Mo1 P13 2.4350(7) . ?
Mo2 C205 2.267(3) . ?
Mo2 C203 2.270(3) . ?
Mo2 C204 2.285(3) . ?
Mo2 C202 2.307(3) . ?
Mo2 P23 2.3976(9) . ?
Mo2 C206 2.419(3) . ?
Mo2 C201 2.422(3) . ?
Mo2 P21 2.4342(8) . ?
Mo2 P22 2.4354(8) . ?
P11 C11 1.840(3) . ?
P11 C12 1.846(4) . ?
P11 C13 1.849(4) . ?
P12 C23 1.832(4) . ?
P12 C21 1.842(3) . ?
P12 C22 1.850(4) . ?
P13 C33 1.839(3) . ?
P13 C31 1.840(4) . ?
P13 C32 1.841(4) . ?
P21 C43 1.834(4) . ?
P21 C41 1.846(4) . ?
P21 C42 1.852(4) . ?
P22 C53 1.837(3) . ?
P22 C52 1.837(3) . ?
P22 C51 1.851(3) . ?
P23 C62 1.837(4) . ?
P23 C63 1.848(3) . ?
P23 C61 1.855(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C101 C114 1.417(4) . ?
C101 C102 1.428(5) . ?
C101 C106 1.455(4) . ?
C102 C103 1.405(4) . ?
C102 H10A 0.9900 . ?
C103 C104 1.419(5) . ?
C103 H10B 0.9900 . ?
C104 C105 1.409(5) . ?
C104 H10C 0.9900 . ?
C105 C106 1.459(4) . ?
C105 H10D 0.9900 . ?
C106 C107 1.400(4) . ?
C107 C108 1.399(4) . ?
C107 H10E 0.9400 . ?
C108 C109 1.424(5) . ?
C108 C113 1.431(5) . ?
C109 C110 1.368(5) . ?
C109 H10F 0.9400 . ?
C110 C111 1.420(5) . ?
C110 H11D 0.9400 . ?
C111 C112 1.347(5) . ?
C111 H11E 0.9400 . ?
C112 C113 1.417(4) . ?
C112 H11F 0.9400 . ?
C113 C114 1.397(5) . ?
C114 H11G 0.9400 . ?
C201 C214 1.413(4) . ?
C201 C202 1.439(4) . ?
C201 C206 1.454(4) . ?
C202 C203 1.408(5) . ?
C202 H20A 0.9900 . ?
C203 C204 1.419(5) . ?
C203 H20B 0.9900 . ?
C204 C205 1.406(5) . ?
C204 H20C 0.9900 . ?
C205 C206 1.445(5) . ?
C205 H20D 0.9900 . ?
C206 C207 1.395(4) . ?
C207 C208 1.399(5) . ?
C207 H20E 0.9400 . ?
C208 C209 1.425(5) . ?
C208 C213 1.437(4) . ?
C209 C210 1.356(5) . ?
C209 H20F 0.9400 . ?
C210 C211 1.408(5) . ?
C210 H21D 0.9400 . ?
C211 C212 1.347(5) . ?
C211 H21E 0.9400 . ?
C212 C213 1.426(5) . ?
C212 H21F 0.9400 . ?
C213 C214 1.394(4) . ?
C214 H21H 0.9400 . ?
