#------------------------------------------------------------------------------ #$Date: 2008-03-16 20:18:53 +0000 (Sun, 16 Mar 2008) $ #$Revision: 281 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003213.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_2003213 ##_journal_name_full 'Acta Crystallographica' ##_journal_volume C51 ##_journal_year 1995 ##_journal_page_first 188 ##_journal_page_last 190 ##_publ_section_title ##; ##Cs[B~10~CH~13~] at 293 K ##; ##loop_ ##_publ_author_name ##'Claire R. Whitaker' ##'Antonio Romerosa' ##'Francesc Teixidor' ##'Jordi Rius' ##_chemical_formula_sum 'C1 H13 B10 Cs1' ##_chemical_formula_weight 266.11 ##loop_ ## _symmetry_equiv_pos_as_xyz ## 'x,y,z' ## '1/2+x,1/2-y,z' ## '-x,-y,-z' ## '1/2-x,1/2+y,-z' ##_symmetry_space_group_name_H-M 'P 1 21/a 1' ##_cell_length_a 12.162(1) ##_cell_length_b 10.647(1) ##_cell_length_c 7.985(1) ##_cell_angle_alpha 90.0 ##_cell_angle_beta 92.441(5) ##_cell_angle_gamma 90.0 ##_cell_volume 1033.1(3) ##_cell_formula_units_Z 4 ##_exptl_crystal_density_diffrn 1.71 ##_exptl_crystal_density_meas ? ##_diffrn_radiation_type 'MoK\a' ##_diffrn_radiation_wavelength 0.71073 ##_cell_measurement_reflns_used 25 ##_cell_measurement_theta_min 11.96 ##_cell_measurement_theta_max 20.70 ##_exptl_absorpt_coefficient_mu 3.47 ##_cell_measurement_temperature 293 ##_exptl_crystal_description 'rectangular block' ##_exptl_crystal_size_max 0.37 ##_exptl_crystal_size_mid 0.35 ##_exptl_crystal_size_min 0.2 ##_exptl_crystal_size_rad ? ##_exptl_crystal_colour 'colourless' loop_ _publ_author_name 'Norberto Masciocchi' 'Massimo Moret' 'G. Attilio Ardizzoia' 'Girolamo La Monica' _chemical_formula_moiety 'C36 H48 Cl5 N2 P2 Re' _chemical_formula_sum 'C36 H48 Cl5 N2 P2 Re' _chemical_formula_weight 934.15 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,1/2-z 1/2+x,-y,-z x,1/2-y,1/2+z _symmetry_space_group_name_H-M 'P 21 c n' _cell_length_a 9.197(2) _cell_length_b 17.323(4) _cell_length_c 25.841(7) _cell_angle_alpha ? _cell_angle_beta ? _cell_angle_gamma ? _cell_volume 4117(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.507 _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 9 _cell_measurement_theta_max 11 _exptl_absorpt_coefficient_mu 3.380 _cell_measurement_temperature 293(2) _exptl_crystal_description 'prism' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_size_rad ? _exptl_crystal_colour 'yellow' _refine_ls_shift/esd_max 0.005 _refine_diff_density_max 0.96 _refine_diff_density_min -0.74 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _atom_type_scat_source 'IntTabIV' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Re .2500 -.20890(4) -.72003(3) .0510(3) Cl(1) .2911(8) -.2195(4) -.8143(2) .084(3) Cl(2) .5056(8) -.1648(4) -.7102(3) .084(2) Cl(3) .3615(8) -.3386(4) -.7110(3) .086(2) P(1) .2279(10) -.0747(3) -.7476(3) .061(2) P(2) .0484(8) -.2913(4) -.7453(3) .060(2) C(1) .070(3) -.053(2) -.7885(9) .077(9) C(2) .369(3) -.036(2) -.7849(9) .070(8) C(3) .217(3) -.0054(12) -.6953(9) .061(7) C(4) .292(3) -.0157(12) -.6503(9) .066(7) C(5) .279(3) .0344(14) -.6092(10) .088(9) C(6) .194(3) .101(2) -.6161(11) .078(9) C(7) .118(3) .116(2) -.6588(11) .079(8) C(8) .128(3) .062(2) -.6984(11) .079(8) C(9) .086(4) -.377(2) -.7847(10) .095(9) C(10) -.084(3) -.243(2) -.7861(9) .090(9) C(11) -.058(3) -.3274(13) -.6914(9) .050(6) C(12) .014(3) -.3620(14) -.6522(10) .068(7) C(13) -.060(3) -.389(2) -.6064(11) .079(8) C(14) -.208(4) -.381(2) -.6063(11) .099(10) C(15) -.275(4) -.3469(14) -.6462(11) .093(10) C(16) -.209(3) -.3196(12) -.6877(10) .063(7) C(17) .071(3) -.1683(14) -.6897(10) .053(7) N(1) -.033(2) -.1410(11) -.6732(8) .064(6) C(18) -.150(3) -.1226(14) -.6375(9) .073(8) C(19) -.194(3) -.040(2) -.6400(11) .098(10) C(20) -.310(4) -.018(2) -.6035(13) .121(13) C(21) -.275(6) -.045(2) -.5519(13) .140(14) C(22) -.204(4) -.123(2) -.5444(10) .110(11) C(23) -.097(4) -.145(2) -.5842(12) .117(12) C(24) .277(3) -.2142(12) -.6457(8) .064(6) N(2) .278(3) -.2215(11) -.6015(8) .091(7) C(25) .3345(2) -.23151(11) -.54656(5) .236(11) C(26A) .3588(5) -.31774(11) -.53495(7) .236(11) C(26B) .4492(3) -.28845(14) -.52586(7) .236(11) C(27) .3899(4) -.32791(10) -.47679(7) .236(11) C(28A) .3948(2) -.24796(14) -.45079(8) .236(11) C(28B) .3595(3) -.2661(2) -.43535(6) .236(11) C(29) .2449(3) -.2091(2) -.45606(6) .236(11) C(30A) .2062(3) -.2018(3) -.51384(8) .236(11) C(30B) .3041(4) -.16968(12) -.50512(9) .236(11) Cl(1S) .993(2) -.4756(8) -.4668(5) .230(8) Cl(2S) .881(2) -.3040(7) -.4734(4) .211(6) C(1S) .876(4) -.438(2) -.4238(14) .114(11) C(2S) .829(4) -.366(2) -.4292(14) .127(13) C(3S) .729(4) -.341(2) -.3894(12) .108(11) C(4S) .680(4) -.381(2) -.3499(14) .116(12) C(5S) .732(5) -.461(2) -.3481(13) .127(12) C(6S) .826(3) -.486(2) -.3855(12) .104(11) H(11) -.017(3) -.071(2) -.7720(9) .12(2) H(12) .081(3) -.078(2) -.8215(9) .12(2) H(13) .063(3) .002(2) -.7933(9) .12(2) H(21) .386(3) -.068(2) -.8145(9) .12(2) H(22) .456(3) -.034(2) -.7644(9) .12(2) H(23) .343(3) .015(2) -.7962(9) .12(2) H(4) .354(3) -.0579(12) -.6473(9) .12(2) H(5) .325(3) .0244(14) -.5779(10) .12(2) H(6) .190(3) .137(2) -.5892(11) .12(2) H(7) .062(3) .161(2) -.6620(11) .12(2) H(8) .073(3) .070(2) -.7283(11) .12(2) H(91) .156(4) -.409(2) -.7674(10) .12(2) H(92) .124(4) -.361(2) -.8178(10) .12(2) H(93) -.002(4) -.406(2) -.7896(10) .12(2) H(101) -.036(3) -.222(2) -.8159(9) .12(2) H(102) -.129(3) -.202(2) -.7670(9) .12(2) H(103) -.156(3) -.279(2) -.7970(9) .12(2) H(121) .114(3) -.3687(14) -.6548(10) .12(2) H(131) -.10(3) -.410(2) -.5786(11) .12(2) H(14) -.262(4) -.400(2) -.5786(11) .12(2) H(15) -.375(4) -.3414(14) -.6444(11) .12(2) H(16) -.262(3) -.2958(12) -.7140(10) .12(2) H(18) -.234(3) -.1546(14) -.6462(9) .12(2) H(19) -.110(3) -.008(2) -.6333(11) .12(2) H(192) -.227(3) -.029(2) -.6748(11) .12(2) H(201) -.321(4) .038(2) -.6034(13) .12(2) H(202) -.401(4) -.041(2) -.6144(13) .12(2) H(211) -.364(6) -.044(2) -.5319(13) .12(2) H(212) -.210(6) -.006(2) -.5365(13) .12(2) H(221) -.157(4) -.124(2) -.51110(10) .12(2) H(222) -.280(4) -.162(2) -.5438(10) .12(2) H(231) -.082(4) -.201(2) -.5830(12) .12(2) H(232) -.005(4) -.120(2) -.5770(12) .12(2) H(3S) .696(4) -.291(2) -.3920(12) .12(2) H(4S) .617(4) -.361(2) -.3253(14) .12(2) H(5S) .701(5) -.493(2) -.3219(13) .12(2) H(6S) .856(3) -.537(2) -.3849(12) .12(2)