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#$Date: 2018-06-17 18:45:41 +0300 (Sun, 17 Jun 2018) $
#$Revision: 208466 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/08/2100802.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_2100802
loop_
_publ_author_name
'Howard, J. A. K.'
'Keller, P. A.'
'Vogt, T.'
'Taylor, A. L.'
'Dix, N. D.'
'Spencer, J. L.'
_publ_section_title
;
 Low-temperature neutron diffraction study of
 [ReH₅(PPhⁱPr₂)₂(SiHPh₂)₂] and low-temperature X-ray
 diffraction study of [ReH₅(PCyp₃)₂(SiH₂Ph)₂]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              438
_journal_page_last               444
_journal_paper_doi               10.1107/S0108768191014428
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C42 H73 P2 Re Si2'
_chemical_formula_weight         882.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.448(2)
_cell_length_b                   17.579(4)
_cell_length_c                   19.433(4)
_cell_volume                     4252.4(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.02
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_F_000             1832
_cod_data_source_file            ha0088.cif
_cod_data_source_block           ha0088b
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
;
_cod_original_cell_volume        4252(3)
_cod_original_formula_sum        'C42 H73 P2 Re1 Si2'
_cod_database_code               2100802
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z
4 -x,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Re .564520(10) .518500(10) -.007920(10) .02770(10)
P(1) .41000(9) .55772(8) .06060(6) .0299(3)
P(2) .61634(11) .41787(7) -.08809(7) .0310(4)
Si(1) .64525(13) .61366(9) -.08837(10) .0413(5)
Si(2) .67976(14) .54564(11) .09387(9) .0487(5)
C(21) .7893(4) .4756(4) .1171(3) .0439(17)
C(12) .5655(6) .7655(3) -.0810(3) .054(2)
C(13) .5019(6) .8266(4) -.0997(4) .064(3)
C(14) .4335(8) .8207(4) -.1556(4) .066(3)
C(15) .4282(7) .7539(4) -.1920(4) .063(2)
C(16) .4917(6) .6925(4) -.1719(3) .053(2)
C(11) .5607(5) .6970(3) -.1167(3) .0414(15)
C(22) .7742(6) .4201(4) .1675(4) .056(2)
C(23) .8532(8) .3674(5) .1823(4) .071(3)
C(24) .9483(7) .3689(5) .14933(4) .068(3)
C(25) .9677(6) .4238(5) .0994(4) .065(3)
C(26) .8896(5) .4763(4) .0835(3) .0521(19)
C(42) .5381(5) .2924(3) -.0050(4) .0502(18)
C(43) .5889(9) .2509(8) .0527(7) .139(6)
C(44) .7029(7) .2469(4) .0443(5) .076(3)
C(45) .7314(5) .3126(3) -.0035(4) .0523(19)
C(41) .6328(4) .3213(3) -.0498(3) .0368(15)
C(32) .4125(5) .3661(5) -.1392(4) .057(2)
C(33) .3453(8) .3776(7) -.2019(5) .092(4)
C(34) .3889(7) .4471(5) -.2401(4) .077(3)
C(35) .4977(6) .4657(4) -.2062(3) .057(2)
C(31) .5227(5) .3983(3) -.1588(3) .0410(16)
C(52) .7770(6) .3643(4) -.1855(4) .062(3)
C(53) .8974(6) .3702(5) -.1891(4) .069(3)
C(54) .9303(6) .4424(5) -.1541(5) .075(3)
C(55) .8410(5) .4590(4) -.1012(4) .053(2)
C(51) .7409(4) .4315(3) -.1391(3) .0401(16)
C(62) .4864(5) .7090(3) .0962(3) .0465(19)
C(63) .4604(7) .7687(4) .1491(5) .076(3)
C(64) .3687(6) .7416(4) .1922(4) .057(2)
C(65) .3304(6) .6679(4) .1588(4) .058(2)
C(61) .4294(5) .6371(3) .1219(3) .0368(14)
C(72) .2452(5) .5290(4) -.0400(4) .055(2)
C(73) .2009(14) .5765(7) -.0966(7) .166(8)
C(74) .2230(7) .6528(6) -.0895(5) .083(3)
C(75) .3046(5) .6605(3) -.0314(3) .0449(17)
C(71) .2893(4) .5878(3) .0114(3) .0367(14)
C(82) .3053(6) .4138(4) .0877(4) .055(2)
C(83) .2968(11) .3595(6) .1482(6) .109(5)
C(84) .3687(10) .3855(5) .2024(5) .091(4)
C(85) .4252(8) .4591(5) .1781(4) .077(3)
C(81) .3496(5) .4871(4) .1199(3) .0416(16)
H(02) .7403 .6525 -.0534 ?
H(04) .7299 .6213 .0882 ?
H(03) .6242 .5480 .1668 ?
H(01) .6628 .5716 -.1547 ?
H(12A) .6175 .7709 -.0368 ?
H(13A) .5060 .8796 -.0716 ?
H(14A) .3836 .8682 -.1703 ?
H(15A) .3750 .7488 -.2357 ?
H(16A) .4877 .6399 -.2005 ?
H(22A) .6986 .4182 .1948 ?
H(23A) .8393 .3254 .2219 ?
H(24A) 1.0093 .3272 .1611 ?
H(25A) 1.0439 .4248 .0729 ?
H(26A) .9053 .5187 .0445 ?
H(42A) .4875 .3393 .0106 ?
H(42B) .4896 .2521 -.0332 ?
H(43A) .5537 .1953 .0603 ?
H(43B) .5741 .2847 .0980 ?
H(44A) .7212 .1922 .0219 ?
H(44B) .7463 .2522 .0922 ?
H(45A) .8011 .2971 -.0335 ?
H(45B) .7480 .3646 .0241 ?
H(41A) .6373 .2880 -.0964 ?
H(32A) .4173 .3057 -.1297 ?
H(32B) .3787 .3938 -.0946 ?
H(33A) .2629 .3888 -.1877 ?
H(33B) .3464 .3287 -.2355 ?
H(34A) .3357 .4954 -.2354 ?
H(34B) .3996 .4345 -.2941 ?
H(35A) .4937 .5183 -.1775 ?
H(35B) .5598 .4708 -.2447 ?
H(31A) .5700 .3555 -.1847 ?
H(52A) .7546 .3098 -.1646 ?
H(52B) .7419 .3703 -.2361 ?
H(53A) .9242 .3716 -.2420 ?
H(53B) .9356 .3226 -.1638 ?
H(54A) .9329 .4888 -.1905 ?
H(54B) 1.0081 .4373 -.1299 ?
H(55A) .8348 .5185 -.0881 ?
H(55B) .8555 .4264 -.0550 ?
H(51A) .7105 .4774 -.1704 ?
H(62A) .5721 .7000 .0930 ?
H(62B) .4571 .7257 .0461 ?
H(63A) .4401 .8215 .1238 ?
H(63B) .5294 .7786 .1816 ?
H(64A) .3047 .7831 .1915 ?
H(64B) .3934 .7328 .2449 ?
H(65A) .2647 .6774 .1236 ?
H(65B) .3050 .6284 .1982 ?
H(61A) .4802 .6048 .1562 ?
H(72A) .3077 .4903 -.0560 ?
H(72B) .1814 .4962 -.0167 ?
H(73A) .1152 .5679 -.1010 ?
H(73B) .2385 .5557 -.1430 ?
H(74A) .1492 .6835 -.0806 ?
H(74B) .2599 .6748 -.1357 ?
H(75A) .2822 .7100 -.0018 ?
H(75B) .3864 .6672 -.0487 ?
H(71A) .2350 .5959 .0541 ?
H(82A) .2250 .4216 .0679 ?
H(82B) .3565 .3921 .0473 ?
H(83A) .3268 .3042 .1334 ?
H(83B) .2153 .3522 .1662 ?
H(84A) .4280 .3439 .2176 ?
H(84B) .3190 .3987 .2464 ?
H(85A) .5052 .4467 .1598 ?
H(85B) .4299 .5020 .2178 ?
H(81A) .2847 .5223 .1385 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Re P(1) 2.4390(10)
Re Si(1) 2.501(2)
P(1) C(61) 1.850(5)
P(1) C(81) 1.854(6)
P(2) C(31) 1.834(6)
Si(1) C(11) 1.886(6)
C(21) C(22) 1.396(10)
C(12) C(13) 1.383(10)
C(13) C(14) 1.384(12)
C(15) C(16) 1.394(10)
C(22) C(23) 1.381(12)
C(24) C(25) 1.390(12)
C(42) C(43) 1.479(15)
C(43) C(44) 1.431(14)
C(45) C(41) 1.529(8)
C(32) C(31) 1.531(9)
C(34) C(35) 1.541(11)
C(52) C(53) 1.503(11)
C(53) C(54) 1.497(13)
C(55) C(51) 1.526(8)
C(62) C(61) 1.535(8)
C(64) C(65) 1.525(10)
C(72) C(73) 1.487(15)
C(73) C(74) 1.375(16)
C(75) C(71) 1.537(8)
C(82) C(81) 1.535(9)
C(84) C(85) 1.545(13)
Re P(2) 2.4440(10)
Re Si(2) 2.490(2)
P(1) C(71) 1.858(5)
P(2) C(41) 1.865(5)
P(2) C(51) 1.855(6)
Si(2) C(21) 1.892(6)
C(21) C(26) 1.409(8)
C(12) C(11) 1.391(8)
C(14) C(15) 1.372(10)
C(16) C(11) 1.376(9)
C(23) C(24) 1.346(12)
C(25) C(26) 1.375(10)
C(42) C(41) 1.552(8)
C(44) C(45) 1.523(11)
C(32) C(33) 1.490(12)
C(33) C(34) 1.530(15)
C(35) C(31) 1.533(9)
C(52) C(51) 1.553(10)
C(54) C(55) 1.542(10)
C(62) C(63) 1.504(10)
C(63) C(64) 1.495(11)
C(65) C(61) 1.525(9)
C(72) C(71) 1.539(9)
C(74) C(75) 1.525(11)
C(82) C(83) 1.519(13)
C(83) C(84) 1.456(16)
C(85) C(81) 1.551(10)
