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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/08/2000866.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000866
loop_
_publ_author_name
'Gibson, D. H.'
'Richardson, J. F.'
'Franco, J. O.'
_publ_section_title
;Dicarbonyl(η⁵-cyclopentadienyl)(triphenylphosphite)[(triphenylphosphonio)methanide]molybdenum
 p-toluenesulfonate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              782
_journal_page_last               785
_journal_paper_doi               10.1107/S0108270191011824
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C51 H48 Mo1 O11 P2 S1'
_chemical_formula_sum            'C51 H48 Mo O11 P2 S'
_chemical_formula_weight         1018.89
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.30(2)
_cell_angle_beta                 94.91(2)
_cell_angle_gamma                110.38(2)
_cell_formula_units_Z            2
_cell_length_a                   14.370(3)
_cell_length_b                   14.990(3)
_cell_length_c                   13.324(3)
_cell_volume                     2452.8(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.42
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_F_000             1062
_cod_data_source_file            br0008.cif
_cod_data_source_block           br0008a
_cod_original_cell_volume        2453.1
_cod_original_formula_sum        'C51 H48 Mo1 O11 P2 S1'
_cod_database_code               2000866
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo .322140(10) .351190(10) .217780(10)
S -.02448(5) .27289(4) .46090(5)
P(1) .44858(4) .30106(4) .13706(4)
P(2) .07423(4) .27489(4) .03802(4)
O(1) .34270(10) .45450(10) .04990(10)
O(2) .21270(10) .10870(10) .1046(2)
O(3) .56750(10) .37680(10) .17410(10)
O(4) .42020(10) .26220(10) .00710(10)
O(5) .46450(10) .20120(10) .14290(10)
O(6) .04980(10) .25230(10) .4016(2)
O(7) .0204(2) .36710(10) .5613(2)
O(8) -.11140(10) .26790(10) .3927(2)
O(10) .8420(2) .4461(2) .4353(2)
O(11) .8811(2) .4597(2) .6528(2)
O(12) .2292(4) .7275(5) .3229(4)
C(1) .3312(2) .4113(2) .1075(2)
C(2) .2534(2) .1979(2) .1415(2)
C(3) .4451(2) .4181(2) .3801(2)
C(4) .3525(2) .3607(2) .3989(2)
C(5) .2847(2) .4075(2) .3908(2)
C(6) .3361(2) .4955(2) .3685(2)
C(7) .4352(2) .5023(2) .3635(2)
C(8) .6130(2) .4854(2) .2201(2)
C(9) .6783(2) .5324(2) .3164(2)
C(10) .7363(2) .6392(2) .3635(2)
C(11) .7109(2) .6979(2) .3154(2)
C(12) .6374(2) .6489(2) .2179(2)
C(13) .5880(2) .5420(2) .1691(2)
C(14) .4682(2) .2148(2) -.0699(2)
C(15) .5444(2) .2762(2) -.1019(2)
C(16) .5800(2) .2279(3) -.1898(3)
C(17) .5397(2) .1221(3) -.2421(3)
C(18) .4661(2) .0619(2) -.2065(3)
C(19) .4287(2) .1085(2) -.1188(2)
C(20) .4975(2) .1983(2) .2436(2)
C(21) .4271(2) .1436(2) .2857(2)
C(22) .4596(2) .1399(2) .3853(3)
C(23) .5608(3) .1897(2) .4385(3)
C(24) .6306(2) .2417(2) .3941(3)
C(25) .6002(2) .271(2) .2955(2)
C(26) .1484(2) .31580(10) .1715(2)
C(27) -.0604(2) .22870(10) .0373(2)
C(28) -.1310(2) .1889(2) -.0631(2)
C(29) -.2343(2) .1523(2) -.0658(3)
C(30) -.2674(2) .1554(2) .0282(3)
C(31) -.1983(2) .1952(2) .1275(3)
C(32) -.0943(2) .2318(2) .1315(2)
C(33) .1018(2) .37940(10) -.0073(2)
C(34) .1288(2) .4798(2) .0700(2)
C(35) .1466(2) .5600(2) .0355(2)
C(36) .1371(2) .5407(2) -.0740(2)
C(37) .1085(2) .4414(2) -.1519(2)
C(38) .0907(2) .3600(2) -.1182(2)
C(39) .0895(2) .16770(10) -.0633(2)
C(40) .1720(2) .1844(2) -.1122(2)
C(41) .1866(2) .1012(2) -.1842(2)
C(42) .1194(2) .0006(2) -.2067(2)
C(43) .0371(2) -.0162(2) -.1596(2)
C(44) .0211(2) .0663(2) -.0881(2)
C(45) -.0728(2) .1713(2) .5066(2)
C(46) -.0078(2) .1581(2) .5761(2)
C(47) -.0429(2) .0787(2) .6109(2)
C(48) -.1431(2) .0102(2) .5774(2)
C(49) -.2082(2) .0222(2) .5048(3)
C(50) -.1742(2) .1026(2) .4699(2)
C(51) -.1797(3) -.0773(2) .6159(3)
H(10A) 0.898 0.500 0.416
H(10B) 0.865 0.393 0.398
H(11A) 0.867 0.467 0.584
H(11B) 0.934 0.434 0.635
H(12A) 0.182 0.732 0.283
H(12B) 0.199 0.666 0.350
H(3) 0.506 0.402 0.379
H(4) 0.338 0.299 0.415
H(5) 0.214 0.383 0.398
H(6) 0.307 0.543 0.359
H(7) 0.488 0.557 0.350
H(9) 0.705 0.490 0.351
H(10) 0.790 0.674 0.432
H(11) 0.745 0.775 0.351
H(12) 0.620 0.691 0.183
H(13) 0.537 0.506 0.099
H(15) 0.573 0.353 -0.062
H(16) 0.636 0.272 -0.214
H(17) 0.564 0.089 -0.306
H(18) 0.438 -0.015 -0.243
H(19) 0.375 0.066 -0.091
H(21) 0.354 0.108 0.247
H(22) 0.410 0.100 0.417
H(23) 0.583 0.188 0.510
H(24) 0.703 0.276 0.432
H(25) 0.651 0.285 0.262
H(26A) 0.115 0.266 0.199
H(26B) 0.148 0.383 0.215
H(28) -0.107 0.187 -0.131
H(29) -0.285 0.124 -0.135
H(30) -0.341 0.129 0.026
H(31) -0.223 0.198 0.195
H(32) -0.044 0.260 0.202
H(34) 0.137 0.494 0.149
H(35) 0.165 0.631 0.090
H(36) 0.150 0.598 -0.099
H(37) 0.102 0.428 -0.231
H(38) 0.069 0.288 -0.174
H(40) 0.220 0.256 -0.096
H(41) 0.244 0.113 -0.219
H(42) 0.130 -0.059 -0.256
H(43) -0.011 -0.088 -0.177
H(44) -0.038 0.054 -0.054
H(46) 0.065 0.206 0.602
H(47) 0.005 0.071 0.661
H(49) -0.280 -0.027 0.479
H(50) -0.221 0.110 0.418
H(51A) -0.250 -0.133 0.568
H(51B) -0.188 -0.050 0.693
H(51C) -0.132 -0.110 0.615
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mo P(1) 2.3972(7)
Mo C(1) 1.965(3)
Mo C(2) 1.979(2)
Mo C(3) 2.327(2)
Mo C(4) 2.361(3)
Mo C(5) 2.344(2)
Mo C(6) 2.318(2)
Mo C(7) 2.321(2)
Mo C(26) 2.341(2)
C(1) O(1) 1.153(3)
C(2) O(2) 1.149(2)
P(1) O(3) 1.6030(10)
O(3) C(8) 1.397(2)
P(1) O(4) 1.588(2)
O(4) C(14) 1.410(3)
P(1) O(5) 1.618(2)
O(5) C(20) 1.405(3)
C(3) C(4) 1.408(4)
C(4) C(5) 1.402(5)
C(5) C(6) 1.416(4)
C(6) C(7) 1.401(4)
C(7) C(3) 1.406(4)
C(26) P(2) 1.772(3)
P(2) C(27) 1.812(2)
P(2) C(33) 1.800(3)
P(2) C(39) 1.801(2)
