#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005710.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_2005710 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 3057 _journal_page_last 3062 _publ_section_title ; Two- and Three-Dimensional Hydrogen-Bonding Networks in the Structures of 4,4'-Dihydroxybenzophenone and 4,4'-Thiodiphenol ; _chemical_formula_moiety 'C13 H10 O3' _chemical_formula_sum 'C13 H10 O3' _chemical_formula_weight 214.21 _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 9.450(2) _cell_length_b 24.456(3) _cell_length_c 9.484(2) _cell_angle_alpha 90.00 _cell_angle_beta 103.607(13) _cell_angle_gamma 90.00 _cell_volume 2130.3(7) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.336 _cell_measurement_temperature 294(1) 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 O1A 0.861(2) -0.1193(3) 0.04702(11) 0.1720(4) 0.0618(10) O2A 0.861(2) -0.0571(4) 0.45885(10) 0.2109(3) 0.0581(10) O3A 0.861(2) 0.2427(3) 0.24405(13) 0.4931(3) 0.0635(10) C1A 0.861(2) 0.1329(3) 0.24711(14) 0.3899(3) 0.0396(11) C11A 0.861(2) 0.0665(3) 0.19509(8) 0.3254(3) 0.0347(11) C12A 0.861(2) 0.1501(2) 0.14777(11) 0.3506(3) 0.0418(11) C13A 0.861(2) 0.0889(3) 0.09773(9) 0.3000(3) 0.0387(12) C14A 0.861(2) -0.0560(3) 0.09502(8) 0.2242(3) 0.0441(12) C15A 0.861(2) -0.1396(2) 0.14234(11) 0.1990(3) 0.0461(12) C16A 0.861(2) -0.0784(3) 0.19238(9) 0.2496(3) 0.0425(12) C21A 0.861(2) 0.0746(3) 0.30144(8) 0.3383(3) 0.0353(10) C22A 0.861(2) 0.0940(3) 0.34386(10) 0.4386(2) 0.0431(12) C23A 0.861(2) 0.0490(3) 0.39647(9) 0.3937(3) 0.0450(13) C24A 0.861(2) -0.0153(3) 0.40667(8) 0.2486(3) 0.0421(12) C25A 0.861(2) -0.0347(3) 0.36425(10) 0.1484(2) 0.0439(12) C26A 0.861(2) 0.0103(3) 0.31164(9) 0.1932(2) 0.0365(11) O1B 0.861(2) -0.6110(4) 0.67980(12) -0.3596(4) 0.0688(12) O2B 0.861(2) -0.5618(4) 0.26707(11) -0.2682(3) 0.0609(10) O3B 0.861(2) -0.2534(3) 0.48484(12) -0.0251(3) 0.0627(10) C1B 0.861(2) -0.3637(4) 0.48116(14) -0.1267(3) 0.0448(12) C11B 0.861(2) -0.4291(3) 0.53204(8) -0.1987(3) 0.0366(11) C12B 0.861(2) -0.3432(2) 0.57883(11) -0.1782(3) 0.0441(12) C13B 0.861(2) -0.4024(3) 0.62874(9) -0.2324(3) 0.0471(13) C14B 0.861(2) -0.5476(3) 0.63187(8) -0.3070(3) 0.0466(12) C15B 0.861(2) -0.6335(2) 0.58509(11) -0.3275(3) 0.0453(12) C16B 0.861(2) -0.5743(3) 0.53517(9) -0.2734(3) 0.0430(12) C21B 0.861(2) -0.4236(3) 0.42579(8) -0.1688(3) 0.0389(11) C22B 0.861(2) -0.4014(3) 0.38560(10) -0.0622(2) 0.0419(11) C23B 0.861(2) -0.4492(3) 0.33250(9) -0.0976(3) 0.0457(13) C24B 0.861(2) -0.5191(3) 0.31958(8) -0.2396(3) 0.0374(11) C25B 0.861(2) -0.5413(3) 0.35976(10) -0.3462(2) 0.0409(11) C26B 0.861(2) -0.4936(3) 0.41287(9) -0.3108(2) 0.0421(12) O1C 0.139(2) 0.1109(19) 0.0914(6) 0.369(2) 0.067(2) O2C 0.139(2) 0.0610(17) 0.5047(5) 0.286(2) 0.067(2) O3C 0.139(2) -0.2606(15) 0.2864(6) 0.0514(16) 0.067(2) C1C 0.139(2) -0.1428(14) 0.2908(4) 0.1460(13) 0.067(2) C11C 0.139(2) -0.0744(13) 0.2384(5) 0.2056(11) 0.067(2) C12C 0.139(2) -0.1559(13) 0.1906(5) 0.182(2) 0.067(2) C13C 0.139(2) -0.0935(16) 0.1412(5) 0.237(2) 0.067(2) C14C 0.139(2) 0.0505(15) 0.1397(5) 0.3156(15) 0.067(2) C15C 0.139(2) 0.1320(14) 0.1876(6) 0.339(2) 0.067(2) C16C 0.139(2) 0.0696(14) 0.2369(5) 0.284(2) 0.067(2) C21C 0.139(2) -0.0883(11) 0.3471(4) 0.1848(14) 0.067(2) C22C 0.139(2) -0.1054(18) 0.3866(5) 0.0767(13) 0.067(2) C23C 0.139(2) -0.0551(19) 0.4395(5) 0.1110(16) 0.067(2) C24C 0.139(2) 0.0122(13) 0.4528(5) 0.2535(17) 0.067(2) C25C 0.139(2) 0.029(2) 0.4133(6) 0.3615(14) 0.067(2) C26C 0.139(2) -0.021(2) 0.3605(5) 0.3272(13) 0.067(2) O1D 0.139(2) -0.3759(18) 0.7275(6) -0.1775(18) 0.067(2) O2D 0.139(2) -0.4483(17) 0.3174(6) -0.186(2) 0.067(2) O3D 0.139(2) -0.7552(15) 0.5301(6) -0.4813(16) 0.067(2) C1D 0.139(2) -0.6418(13) 0.5276(4) -0.3819(13) 0.067(2) C11D 0.139(2) -0.5708(13) 0.5803(5) -0.3276(11) 0.067(2) C12D 0.139(2) -0.6503(14) 0.6285(5) -0.354(2) 0.067(2) C13D 0.139(2) -0.5851(16) 0.6780(5) -0.304(2) 0.067(2) C14D 0.139(2) -0.4404(15) 0.6792(5) -0.2270(14) 0.067(2) C15D 0.139(2) -0.3609(14) 0.6309(6) -0.201(2) 0.067(2) C16D 0.139(2) -0.4261(14) 0.5815(5) -0.251(2) 0.067(2) C21D 0.139(2) -0.5904(10) 0.4724(4) -0.3291(13) 0.067(2) C22D 0.139(2) -0.6115(18) 0.4289(5) -0.4262(13) 0.067(2) C23D 0.139(2) -0.564(2) 0.3768(5) -0.3785(16) 0.067(2) C24D 0.139(2) -0.4952(13) 0.3682(5) -0.2337(16) 0.067(2) C25D 0.139(2) -0.4741(19) 0.4117(6) -0.1366(14) 0.067(2) C26D 0.139(2) -0.5217(19) 0.4638(5) -0.1843(13) 0.067(2) H1A 0.861(2) -0.0641 0.0217 0.2035 0.093 H2A 0.861(2) -0.1156 0.4589 0.1319 0.087 H12A 0.861(2) 0.2470 0.1496 0.4013 0.050 H13A 0.861(2) 0.1448 0.06607 0.3169 0.046 H15A 0.861(2) -0.2365 0.1405 0.1482 0.055 H16A 0.861(2) -0.1343 0.22404 0.2327 0.051 H22A 0.861(2) 0.1371 0.33703 0.5357 0.052 H23A 0.861(2) 0.0620 0.42485 0.4608 0.054 H25A 0.861(2) -0.0778 0.37108 0.0513 0.053 H26A 0.861(2) -0.0027 0.28326 0.1261 0.044 H1B 0.861(2) -0.5577 0.7053 -0.3249 0.103 H2B 0.861(2) -0.6239 0.2657 -0.3448 0.091 H12B 0.861(2) -0.2461 0.5767 -0.1283 0.053 H13B 0.861(2) -0.3450 0.66005 -0.2187 0.057 H15B 0.861(2) -0.7307 0.5872 -0.3775 0.054 H16B 0.861(2) -0.6318 0.50387 -0.2871 0.052 H22B 0.861(2) -0.3546 0.39424 0.0329 0.050 H23B 0.861(2) -0.4343 0.30561 -0.0263 0.055 H25B 0.861(2) -0.5882 0.35112 -0.4412 0.049 H26B 0.861(2) -0.5084 0.43975 -0.3821 0.050 H12C 0.139(2) -0.2522 0.1916 0.1290 0.081 H13C 0.139(2) -0.1480 0.1092 0.2209 0.081 H15C 0.139(2) 0.2283 0.1866 0.3921 0.081 H16C 0.139(2) 0.1241 0.2690 0.3003 0.081 H22C 0.139(2) -0.1505 0.3776 -0.0186 0.081 H23C 0.139(2) -0.0666 0.4659 0.0387 0.081 H25C 0.139(2) 0.0744 0.4223 0.4568 0.081 H26C 0.139(2) -0.0095 0.3340 0.3995 0.081 H12D 0.139(2) -0.7471 0.6277 -0.4054 0.081 H13D 0.139(2) -0.6383 0.7103 -0.3215 0.081 H15D 0.139(2) -0.2641 0.6317 -0.1492 0.081 H16D 0.139(2) -0.3729 0.5492 -0.2331 0.081 H22D 0.139(2) -0.6575 0.4346 -0.5231 0.081 H23D 0.139(2) -0.5781 0.3477 -0.4435 0.081 H25D 0.139(2) -0.4281 0.4060 -0.0397 0.081 H26D 0.139(2) -0.5075 0.4929 -0.1193 0.081 _cod_database_code 2005710