#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005209.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_2005209 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1996 _journal_volume 52 _journal_page_first 1991 _journal_page_last 1995 _publ_section_title ; The Products of Catalysed Diboration of Bis(p-tolyl)ethyne and of 4-Cyanophenylethyne by Bis(catecholato-O,O')diboron ; _chemical_formula_sum 'C28 H22 B2 O4' _chemical_formula_weight 444.08 _symmetry_cell_setting monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.5156(9) _cell_length_b 22.206(2) _cell_length_c 11.619(1) _cell_angle_alpha 90 _cell_angle_beta 108.059(2) _cell_angle_gamma 90 _cell_volume 2334.2(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.264 _cell_measurement_temperature 160(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 1 .2256(1) .36001(5) .3205(1) .0260(3) C2 1 .2571(1) .30184(5) .3022(1) .0259(3) B1 1 .3063(2) .41426(6) .2823(1) .0261(3) O1 1 .2738(1) .43696(4) .16578(8) .0286(2) O2 1 .4118(1) .44890(4) .36463(8) .0294(2) C11 1 .3681(1) .48567(5) .1759(1) .0256(3) C12 1 .4502(1) .49335(5) .2957(1) .0266(3) C13 1 .5520(2) .53907(6) .3333(1) .0341(3) H13 1 .6074(2) .54446(6) .4160(1) .041 C14 1 .5689(2) .57697(6) .2429(1) .0362(3) H14 1 .6378(2) .60918(6) .2644(1) .043 C15 1 .4873(2) .56878(6) .1223(1) .0353(3) H15 1 .5025(2) .59532(6) .0631(1) .042 C16 1 .3837(2) .52261(6) .0857(1) .0325(3) H16 1 .3273(2) .51700(6) .0032(1) .039 B2 1 .3786(2) .28869(6) .2421(1) .0265(3) O3 1 .4806(1) .33119(4) .23055(8) .0288(2) O4 1 .3970(1) .23435(4) .19008(8) .0291(2) C21 1 .5601(1) .30266(6) .1644(1) .0276(3) C22 1 .5095(1) .24419(6) .1400(1) .0278(3) C23 1 .5645(2) .20537(7) .0721(1) .0353(3) H23 1 .5299(2) .16515(7) .0562(1) .042 C24 1 .6741(2) .22859(7) .0281(1) .0399(3) H24 1 .7145(2) .20368(7) -.0202(1) .048 C25 1 .7253(2) .28699(7) .0529(1) .0403(3) H25 1 .8003(2) .30108(7) .0215(1) .048 C26 1 .6696(2) .32577(7) .1230(1) .0352(3) H26 1 .7052(2) .36575(7) .1409(1) .042 C31 1 .1172(1) .37847(5) .3832(1) .0265(3) C32 1 .0086(2) .42132(6) .3319(1) .0335(3) H32 1 .0045(2) .43927(6) .2567(1) .04 C33 1 -.0934(2) .43808(6) .3892(1) .0376(3) H33 1 -0.1679(2) .46662(6) .3516(1) .045 C34 1 -.0886(2) .41379(6) .5009(1) .0335(3) C35 1 .0225(2) .37240(6) .5537(1) .0331(3) H35 1 .0294(2) .35587(6) .6307(1) .04 C36 1 .1235(2) .35483(6) .4959(1) .0305(3) H36 1 .1979(2) .32631(6) .5337(1) .037 C37 1 -0.1991(2) .43205(7) .5637(2) .0451(4) H37A 1 -0.2993(2) .4291(5) .5068(3) .059 H37B 1 -0.1798(8) .4736(2) .5925(9) .059 H37C 1 -0.1899(9) .4053(3) .6327(6) .059 C41 1 .1779(1) .24916(5) .3326(1) .0250(2) C42 1 .0243(1) .24794(6) .3037(1) .0296(3) H42 1 -.0319(1) .28155(6) .2640(1) .036 C43 1 -.0476(1) .19854(6) .3319(1) .0319(3) H43 1 -0.1524(1) .19866(6) .3105(1) .038 C44 1 .0310(2) .14875(6) .3909(1) .0326(3) C45 1 .1843(2) .14960(6) .4188(1) .0316(3) H45 1 .2403(2) .11607(6) .4590(1) .038 C46 1 .2565(1) .19859(6) .3890(1) .0270(3) H46 1 .3609(1) .19769(6) .4071(1) .032 C47 1 -.0470(2) .09490(8) .4224(2) .0495(4) H47A 1 -.027(1) .0930(3) .5103(2) .064 H47B 1 -.011(1) .05805(9) .394(1) .064 H47C 1 -0.1537(2) .0987(3) .3829(9) .064 _cod_database_code 2005209