#------------------------------------------------------------------------------ #$Date: 2018-06-17 17:45:41 +0200 (Sun, 17 Jun 2018) $ #$Revision: 208466 $ #$URL: svn://www.crystallography.net/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 [ReH~5~(PPh^i^Pr~2~)~2~(SiHPh~2~)~2~] and low-temperature X-ray diffraction study of [ReH~5~(PCyp~3~)~2~(SiH~2~Ph)~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)