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#$Date: 2022-10-03 15:40:12 +0100 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/03/2000355.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_2000355
loop_
_publ_author_name
'Owens, B. E.'
'Poli, R.'
_publ_section_title
;
 Structures of two molybdenum oxo complexes [MoOCl~3~(OPPh~3~)~2~] and
 [MoOI(dmpe)~2~]I
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2137
_journal_page_last               2140
_journal_paper_doi               10.1107/S010827019200475X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C12 H32 I1 Mo1 O1 P4,I1'
_chemical_formula_sum            'C12 H32 I2 Mo O P4'
_chemical_formula_weight         666.03
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.58(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.310(2)
_cell_length_b                   15.580(6)
_cell_length_c                   13.741(3)
_cell_volume                     2405.3(12)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    27.667
_exptl_crystal_density_diffrn    1.84
_exptl_crystal_F_000             1280
_cod_data_source_file            gr0199.cif
_cod_data_source_block           gr0199b
_cod_original_cell_volume        2405(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H32 I2 Mo1 O1 P4'
_cod_database_code               2000355
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I(1) .78550(10) .26964(8) .23097(8)
I(2) 1.27223(8) -.00016(7) .16936(7)
Mo .86414(7) .11316(7) .34286(6)
P(1) .8612(3) .0603(2) .1709(2)
P(2) 1.0586(3) .1919(3) .3583(2)
P(3) .6484(3) .0737(2) .3069(2)
P(4) .8450(3) .2053(3) .4893(2)
O .9067(8) .0208(6) .3989(6)
C(1) .9290(10) .1150(10) .0760(10)
C(2) .9220(10) -.0480(10) .1680(10)
C(3) .7060(10) .0520(10) .1170(10)
C(4) .6270(10) .0190(10) .1860(10)
C(5) .5310(10) .1520(10) .3050(10)
C(6) .601(2) -.0090(10) .389(2)
C(7) 1.1250(10) .2370(10) .2590(10)
C(8) 1.1760(10) .1250(10) .4160(10)
C(9) 1.051(2) .2810(10) .4400(10)
C(10) .973(2) .279(2) .508(2)
C(11) .715(11) .2700(10) .5030(10)
C(12) .861(2) .147(2) .6030(10)
H(11) 1.013 .1122 .0906
H(12) .9059 .0870 .0152
H(13) .9036 .1725 .0728
H(21) .8912 -.0814 .2159
H(22) .9010 -.0713 .1048
H(23) 1.0065 -.0443 .1810
H(31) .6780 .1059 .0947
H(32) .7015 .0124 .0632
H(41) .6409 -.0403 .1954
H(42) .5467 .0279 .1579
H(51) .5279 .1734 .3687
H(52) .5453 .1969 .2616
H(53) .4570 .1248 .2824
H(61) .5972 .0159 .4519
H(62) .5250 -.0294 .3637
H(63) .6569 -.0542 .3939
H(71) 1.2006 .2608 .2821
H(72) 1.1349 .1941 .2115
H(73) 1.0752 .2815 .2292
H(81) 1.1499 .0961 .4701
H(82) 1.1964 .0828 .3693
H(83) 1.2438 .1585 .4359
H(91) 1.1278 .2864 .4765
H(92) 1.0350 .3306 .4009
H(101) .9394 .3366 .5071
H(102) 1.0146 .2679 .5680
H(111) .7314 .3050 .5602
H(112) .6977 .3050 .4475
H(113) .6499 .2334 .5111
H(121) .7986 .1034 .6009
H(122) .9353 .1168 .6107
H(123) .8549 .1829 .6562
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mo I(1) 2.964(2)
Mo P(1) 2.499(3)
Mo P(2) 2.505(3)
Mo P(3) 2.510(3)
Mo P(4) 2.502(3)
Mo O 1.680(10)