#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005210.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_2005210 _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 'C21 H13 B2 N O4' _chemical_formula_weight 364.94 _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 16.253(1) _cell_length_b 13.023(1) _cell_length_c 8.5856(8) _cell_angle_alpha 90 _cell_angle_beta 104.920(2) _cell_angle_gamma 90 _cell_volume 1755.9(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.38 _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 .25316(7) .18996(8) .2998(1) .0244(2) C2 1 .19520(7) .20460(9) .1578(1) .0267(2) H2 1 .18409(7) .27280(9) .1188(1) .032 B1 1 .26556(8) .08106(9) .3807(1) .0256(2) O1 1 .21156(5) .04321(6) .46857(9) .0273(2) O2 1 .33327(5) .01586(6) .3870(1) .0307(2) C11 1 .24731(7) -.04965(8) .5309(1) .0281(2) C12 1 .32092(7) -.06575(8) .4827(1) .0295(2) C13 1 .37196(9) -0.1503(1) .5311(2) .0385(3) H13 1 .42275(9) -0.1612(1) .4981(2) .046 C14 1 .34418(9) -0.2191(1) .6321(2) .0439(3) H14 1 .37688(9) -0.2790(1) .6682(2) .053 C15 1 .27057(9) -0.2024(1) .6810(2) .0435(3) H15 1 .25439(9) -0.2507(1) .7505(2) .052 C16 1 .21934(8) -0.1162(1) .6304(2) .0369(3) H16 1 .16849(8) -0.1044(1) .6628(2) .044 B2 1 .14631(8) .1163(1) .0561(2) .0268(3) O3 1 .08737(5) .12779(6) -.0918(1) .0309(2) O4 1 .15934(5) .01314(6) .09762(9) .0307(2) C21 1 .06359(7) .02877(9) -0.1430(1) .0285(2) C22 1 .10696(7) -.04028(9) -.0290(1) .0282(2) C23 1 .09523(9) -0.1446(1) -.0472(2) .0382(3) H23 1 .12517(9) -0.1917(1) .0317(2) .046 C24 1 .03698(8) -0.1775(1) -0.1877(2) .0394(3) H24 1 .02722(8) -0.2489(1) -0.2054(2) .047 C25 1 -.00681(8) -0.1087(1) -0.3015(2) .0396(3) H25 1 -.04612(8) -0.1339(1) -0.3956(2) .048 C26 1 .00547(8) -.0029(1) -0.2813(2) .0382(3) H26 1 -.02473(8) .0448(1) -0.3590(2) .046 C31 1 .30642(7) .27385(8) .3917(1) .0243(2) C32 1 .28718(7) .37802(8) .3588(1) .0274(2) H32 1 .23969(7) .39626(8) .2729(1) .033 C33 1 .33628(7) .45450(9) .4494(1) .0304(2) H33 1 .32249(7) .52464(9) .4257(1) .037 C34 1 .40613(7) .42822(9) .5756(1) .0288(2) C35 1 .42668(7) .32547(9) .6094(1) .0315(3) H35 1 .47448(7) .30752(9) .6948(1) .038 C36 1 .37717(7) .24955(9) .5181(1) .0291(2) H36 1 .39153(7) .17953(9) .5416(1) .035 C37 1 .45698(7) .5083(1) .6707(2) .0335(3) N1 1 .49664(7) .57274(9) .7442(2) .0445(3) _cod_database_code 2005210