#------------------------------------------------------------------------------ #$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012312.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_2012312 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1295 _journal_page_last 1296 _publ_section_title ; Crystal engineering with heteroboranes. Part I. 1,2-Dicarba-closo-dodecaborane(12)-1-carboxylic acid ; _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_ _publ_author_name 'Welch, Alan J.' 'Venkatasubramanian, Ulaganathan' 'Rosair, Georgina M.' 'Ellis, David' 'Donohoe, David J.' _chemical_formula_moiety 'C3 H12 B10 O2' _chemical_formula_sum 'C3 H12 B10 O2' _chemical_formula_weight 188.23 _symmetry_cell_setting Monoclinic 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 6.988(2) _cell_length_b 12.031(3) _cell_length_c 12.869(4) _cell_angle_alpha 90 _cell_angle_beta 103.33(2) _cell_angle_gamma 90 _cell_volume 1052.8(5) _cell_formula_units_Z 4 _cell_measurement_temperature 160(2) _exptl_crystal_density_diffrn 1.188 _diffrn_ambient_temperature 160(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 .2990(2) .09740(12) .19910(11) .0205(3) Uani d . 1 . . C C2 .1608(2) .00725(13) .24206(13) .0258(4) Uani d . 1 . . C H2 .156(3) -.0617(16) .2103(15) .030(5) Uiso d . 1 . . H B3 .3853(3) .04007(16) .32434(14) .0281(4) Uani d D 1 . . B H3 .503(2) -.0211(14) .3317(15) .036(5) Uiso d D 1 . . H B4 .4129(3) .18515(15) .29881(14) .0252(4) Uani d D 1 . . B H4 .561(2) .2158(15) .2983(15) .035(5) Uiso d D 1 . . H B5 .2059(3) .22885(14) .19796(13) .0224(4) Uani d D 1 . . B H5 .227(3) .2857(14) .1351(13) .032(5) Uiso d D 1 . . H B6 .0466(3) .11200(15) .15923(14) .0243(4) Uani d D 1 . . B H6 -.021(3) .0895(15) .0762(11) .031(5) Uiso d D 1 . . H B7 .1689(3) .02422(16) .37368(16) .0328(5) Uani d D 1 . . B H7 .151(3) -.0493(14) .4200(15) .046(6) Uiso d D 1 . . H B8 .3270(3) .14071(17) .41208(14) .0293(4) Uani d D 1 . . B H8 .419(3) .1497(16) .4917(12) .037(5) Uiso d D 1 . . H B9 .2149(3) .25692(15) .33484(14) .0247(4) Uani d D 1 . . B H9 .234(3) .3438(12) .3654(14) .033(5) Uiso d D 1 . . H B10 -.0095(3) .21156(15) .24783(14) .0253(4) Uani d D 1 . . B H10 -.135(2) .2662(14) .2222(14) .038(5) Uiso d D 1 . . H B11 -.0369(3) .06777(16) .27325(16) .0298(4) Uani d D 1 . . B H11 -.172(3) .0199(16) .2630(18) .050(6) Uiso d D 1 . . H B12 .0656(3) .15804(16) .38111(15) .0291(4) Uani d D 1 . . B H12 -.016(2) .1772(15) .4428(13) .031(5) Uiso d D 1 . . H O1 .50751(17) .12697(9) .08288(9) .0296(3) Uani d . 1 . . O O2 .35818(18) -.03929(9) .07678(9) .0316(3) Uani d . 1 . . O C3 .3924(2) .05412(13) .11255(11) .0222(3) Uani d . 1 . . C H1 .552(4) .094(2) .026(2) .072(8) Uiso d . 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 .0248(8) .0207(7) .0175(7) .0011(6) .0078(6) .0017(6) C2 .0351(9) .0188(8) .0280(8) -.0008(7) .0167(7) .0015(6) B3 .0360(10) .0300(10) .0197(8) .0100(8) .0095(7) .0052(7) B4 .0270(9) .0294(9) .0190(8) -.0002(7) .0048(7) -.0025(7) B5 .0278(9) .0193(8) .0214(8) .0013(7) .0083(7) -.0001(7) B6 .0229(9) .0247(9) .0254(9) .0011(7) .0059(7) -.0027(7) B7 .0505(12) .0262(9) .0286(10) .0053(9) .0235(9) .0058(7) B8 .0370(11) .0342(10) .0179(8) .0066(8) .0086(8) .0014(7) B9 .0307(10) .0233(9) .0215(8) .0004(7) .0092(7) -.0023(7) B10 .0267(9) .0220(8) .0290(9) .0015(7) .0098(7) -.0029(7) B11 .0332(10) .0244(9) .0375(10) -.0043(8) .0198(8) -.0054(8) B12 .0375(10) .0283(9) .0267(9) .0017(8) .0180(8) -.0012(7) O1 .0377(7) .0303(6) .0260(6) -.0037(5) .0178(5) -.0032(5) O2 .0412(7) .0282(6) .0313(6) -.0028(5) .0205(5) -.0067(5) C3 .0249(8) .0251(8) .0175(7) .0035(6) .0065(6) .0016(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . 1.631(2) y C1 C3 . 1.507(2) y C1 B3 . 1.729(2) y C1 B4 . 1.710(2) y C1 B5 . 1.709(2) y C1 B6 . 1.728(2) y C2 B3 . 1.724(3) y C2 B6 . 1.723(2) y C2 B7 . 1.694(2) y C2 B11 . 1.690(2) y C2 H2 . .922(19) y B3 B4 . 1.795(3) y B3 B7 . 1.780(3) y B3 B8 . 1.766(3) y B3 H3 . 1.093(14) y B4 B5 . 1.785(2) y B4 B8 . 1.782(2) y B4 B9 . 1.780(3) y B4 H4 . 1.102(14) y B5 B6 . 1.791(2) y B5 B9 . 1.780(2) y B5 B10 . 1.779(3) y B5 H5 . 1.097(14) y B6 B10 . 1.759(2) y B6 B11 . 1.781(3) y B6 H6 . 1.099(14) y B7 B8 . 1.782(3) y B7 B11 . 1.777(3) y B7 B12 . 1.776(3) y B7 H7 . 1.091(15) y B8 B9 . 1.788(3) y B8 B12 . 1.790(3) y B8 H8 . 1.083(14) y B9 B10 . 1.789(3) y B9 B12 . 1.774(3) y B9 H9 . 1.114(14) y B10 B11 . 1.779(3) y B10 B12 . 1.794(3) y B10 H10 . 1.087(14) y B11 B12 . 1.778(3) y B11 H11 . 1.090(15) y B12 H12 . 1.103(14) y O1 C3 . 1.3051(19) y O1 H1 . .95(3) y O2 C3 . 1.2170(19) y