#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003199.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_2003199 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 272 _journal_page_last 274 _publ_section_title ; Aversin ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21 ' loop_ _publ_author_name 'Simon Chan' 'James Trotter' _chemical_formula_moiety 'C20 H16 O7' _chemical_formula_sum 'C20 H16 O7' _chemical_formula_weight 368.34 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y, -z' _cell_length_a 5.166(2) _cell_length_b 20.282(2) _cell_length_c 15.513(3) _cell_angle_alpha 90 _cell_angle_beta 96.41(3) _cell_angle_gamma 90 _cell_volume 1615.2(5) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.515 _exptl_crystal_density_meas ? _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 50.3 _cell_measurement_theta_max 55.4 _exptl_absorpt_coefficient_mu 0.99 _cell_measurement_temperature 294 _exptl_crystal_description 'prism' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_colour 'red' _diffrn_measurement_device 'AFC6S' _diffrn_measurement_method '\w-2\q scans' _diffrn_reflns_number 3835 _reflns_number_total 3432 _reflns_number_observed 2812 _reflns_observed_criterion 'I > 3\s(I)' _diffrn_reflns_av_R_equivalents 0.06 _diffrn_reflns_theta_max 77.6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 0.6 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.063 _refine_ls_wR_factor_obs 0.079 _refine_ls_wR_factor_all 0.085 _refine_ls_goodness_of_fit_obs 1.47 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 2812 _refine_ls_number_parameters 487 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme '1/\s^2^(I)' _refine_ls_shift/esd_max 0.01 _refine_diff_density_max 0.27 _refine_diff_density_min -0.39 _refine_ls_extinction_method Zachariasen_type_2_Gaussian_isotropic _refine_ls_extinction_coef 59E-7(14) loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C 'International Tables' 0.018 0.009 H 'International Tables' 0.000 0.000 O 'International Tables' 0.049 0.032 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? ##;MSC/AFC Diffractometer Control Software ##(Molecular Structure Corporation, 1985) ##; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 0.7329(8) 0.1713 0.9625(3) 0.0663 O2 0.4005(8) 0.0313(3) 0.6774(2) 0.0585 O3 0.0067(8) 0.3037(3) 0.8282(3) 0.0656 O4 0.0395(8) 0.1182(3) 0.6368(2) 0.0606 O5 0.7489(7) -0.0560(3) 0.7154(2) 0.0532 O6 1.3240(7) -0.0276(3) 0.9638(3) 0.0559 O7 1.3703(8) -0.1403(3) 0.9813(3) 0.0661 O8 -0.6185(7) 0.1427(3) 0.4190(3) 0.0592 O9 -1.4549(6) 0.2851(3) 0.2950(2) 0.0489 O10 -1.0661(8) -0.0024(3) 0.1971(3) 0.0614 O11 -1.5707(7) 0.1979(3) 0.1779(2) 0.0558 O12 -1.3459(6) 0.3741(3) 0.4063(2) 0.0430 O13 -0.6270(6) 0.3471(3) 0.6093(2) 0.0508 O14 -0.5799(6) 0.4612(3) 0.6209(2) 0.0559 C1 0.1050(10) 0.2464(3) 0.8031(3) 0.0473 C2 0.3169(10) 0.2214(3) 0.8577(3) 0.0474 C3 0.4327(8) 0.1630(3) 0.8369(3) 0.0377 C4 0.6582(9) 0.1403(3) 0.8972(3) 0.0430 C5 0.7867(9) 0.0775(3) 0.8774(3) 0.0379 C6 0.9978(9) 0.0567(3) 0.9338(3) 0.0457 C7 1.1131(8) -0.0012(3) 0.9143(3) 0.0432 C8 1.0319(8) -0.0390(3) 0.8419(3) 0.0388 C9 0.8237(9) -0.0182(3) 0.7849(3) 0.0384 C10 0.6966(9) 0.0417(3) 0.8020(3) 0.0380 C11 0.4725(9) 0.0644(3) 0.7425(3) 0.0403 C12 0.3429(8) 0.1269(3) 0.7614(3) 0.0380 C13 0.1281(9) 0.1525(3) 0.7080(3) 0.0444 C14 0.0085(10) 0.2114(3) 0.7294(3) 0.0489 C15 1.1984(10) -0.1003(3) 0.8429(3) 0.0486 C16 1.3967(10) -0.0888(4) 0.9246(4) 0.0576 C17 1.1133(12) -0.1677(4) 0.9613(4) 0.0629 C18 1.0631(11) -0.1644(3) 0.8645(4) 0.0527 C19 -0.2094(11) 0.3316(4) 0.7759(5) 0.0683 C20 -0.1722(10) 0.1438(3) 0.5805(3) 0.0553 C21 -1.1249(10) 0.0592(3) 0.2225(3) 0.0443 C22 -0.9520(9) 0.0859(3) 0.2898(3) 0.0433 C23 -0.9982(8) 0.1483(3) 0.3198(3) 0.0372 C24 -0.8114(8) 0.1743(3) 0.3916(3) 0.0384 C25 -0.8684(8) 0.2385(3) 0.4302(3) 0.0361 C26 -0.7041(8) 0.2608(3) 0.5022(3) 0.0412 C27 -0.7666(8) 0.3202(3) 0.5387(3) 0.0400 C28 -0.9780(8) 0.3578(3) 0.5070(3) 0.0377 C29 -1.1424(8) 0.3363(3) 0.4360(3) 0.0361 C30 -1.0878(8) 0.2750(3) 0.3962(3) 0.0338 C31 -1.2652(8) 0.2511(3) 0.3228(3) 0.0346 C32 -1.2133(8) 0.1869(3) 0.2847(3) 0.0366 C33 -1.3752(8) 0.1600(3) 0.2143(3) 0.0393 C34 -1.3336(9) 0.0964(3) 0.1845(3) 0.0446 C35 -0.9866(8) 0.4188(3) 0.5616(3) 0.0414 C36 -0.7459(9) 0.4094(3) 0.6290(3) 0.0466 C37 -0.6359(10) 0.4879(3) 0.5346(4) 0.0563 C38 -0.9278(9) 0.4830(3) 0.5157(3) 0.0471 C39 -1.2475(15) -0.0328(3) 0.1320(4) 0.0692 C40 -1.7350(11) 0.1734(4) 0.1046(4) 0.0575 H1 0.6162 -0.0291 0.6798 0.0609 H2 0.3770 0.2452 0.9103 0.0586 H6 1.0556 0.0830 0.9846 0.0588 H12 -1.4825 0.3480 0.3600 0.0527 H14 -0.1369 0.2285 0.6934 0.0588 H15 1.2829 -0.1018 0.7919 0.0608 H16 1.5695 -0.0840 0.9104 0.0734 H17a 1.1144 -0.2111 0.9794 0.0787 H17b 0.9876 -0.1424 0.9876 0.0787 H18a 0.8849 -0.1601 0.8473 0.0701 H18b 1.1406 -0.1985 0.8391 0.0701 H19a -0.2642 0.3728 0.8022 0.0919 H19b -0.1659 0.3426 0.7199 0.0919 H19c -0.3525 0.3027 0.7718 0.0919 H20a -0.1289 0.1873 0.5590 0.0749 H20b -0.2140 0.1158 0.5338 0.0749 H20c -0.3199 0.1500 0.6122 0.0749 H22 -0.8063 0.0628 0.3141 0.0551 H26 -0.5527 0.2383 0.5241 0.0533 H34 -1.4436 0.0802 0.1388 0.0572 H35 -1.1477 0.4237 0.5876 0.0555 H36 -0.7999 0.4113 0.6860 0.0577 H37a -0.5803 0.5345 0.5328 0.0712 H37b -0.5505 0.4645 0.4945 0.0712 H38a -0.9774 0.4816 0.4549 0.0630 H38b -1.0107 0.5213 0.5384 0.0630 H39a -1.4148 -0.0328 0.1502 0.0927 H39b -1.2559 -0.0046 0.0795 0.0927 H39c -1.1885 -0.0736 0.1191 0.0927 H40a -1.8640 0.2069 0.0866 0.0720 H40b -1.6288 0.1680 0.0585 0.0720 H40c -1.8104 0.1353 0.1193 0.0720 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 O1 0.073(2) 0.016(2) -0.030(2) 0.060(2) -0.024(2) 0.058(2) O2 0.070(2) 0.011(2) -0.027(2) 0.050(2) -0.013(2) 0.048(2) O3 0.072(2) 0.021(2) -0.017(2) 0.049(2) -0.010(2) 0.071(2) O4 0.069(2) 0.012(2) -0.033(2) 0.050(2) -0.006(2) 0.053(2) O5 0.066(2) 0.008(2) -0.018(1) 0.042(2) -0.010(1) 0.046(2) O6 0.044(2) 0.007(1) -0.023(2) 0.053(2) 0.003(2) 0.064(2) O7 0.067(2) 0.003(2) -0.025(2) 0.055(2) 0.014(2) 0.069(2) O8 0.054(2) 0.016(2) -0.026(2) 0.041(2) -0.005(2) 0.076(2) O9 0.047(2) 0.012(1) -0.021(1) 0.041(2) -0.007(1) 0.053(2) O10 0.087(3) 0.011(2) -0.020(2) 0.034(2) -0.008(1) 0.057(2) O11 0.053(2) 0.012(1) -0.030(2) 0.046(2) -0.014(2) 0.059(2) O12 0.036(2) 0.011(1) -0.017(1) 0.036(1) -0.010(1) 0.052(2) O13 0.045(2) 0.006(1) -0.023(1) 0.050(2) -0.007(1) 0.051(2) O14 0.042(2) -0.002(1) -0.019(2) 0.050(2) -0.018(2) 0.071(2) C1 0.050(3) 0.001(2) -0.003(2) 0.036(2) 0.006(2) 0.054(2) C2 0.051(3) -0.001(2) -0.006(2) 0.037(2) 0.001(2) 0.051(2) C3 0.039(2) -0.004(2) -0.004(2) 0.032(2) 0.005(2) 0.040(2) C4 0.046(2) -0.003(2) -0.009(2) 0.034(2) 0.000(2) 0.046(2) C5 0.040(2) -0.003(2) -0.007(2) 0.033(2) 0.003(1) 0.038(2) C6 0.042(2) -0.004(2) -0.014(2) 0.042(2) -0.004(2) 0.049(2) C7 0.032(2) -0.003(2) -0.010(2) 0.045(2) 0.007(2) 0.049(2) C8 0.038(2) -0.002(2) -0.002(2) 0.036(2) 0.003(2) 0.040(2) C9 0.044(2) -0.005(2) -0.003(2) 0.035(2) 0.002(2) 0.034(2) C10 0.042(2) -0.004(2) -0.006(2) 0.032(2) 0.005(1) 0.037(2) C11 0.047(2) -0.002(2) -0.010(2) 0.035(2) 0.004(2) 0.036(2) C12 0.036(2) -0.004(2) -0.008(2) 0.035(2) 0.007(2) 0.040(2) C13 0.049(3) -0.002(2) -0.014(2) 0.039(2) 0.005(2) 0.041(2) C14 0.051(3) 0.004(2) -0.010(2) 0.038(2) 0.007(2) 0.053(3) C15 0.048(3) 0.007(2) 0.001(2) 0.046(2) 0.004(2) 0.051(3) C16 0.035(2) 0.008(2) -0.009(2) 0.059(3) 0.003(3) 0.075(4) C17 0.065(3) -0.003(2) -0.008(3) 0.051(3) 0.017(3) 0.069(3) C18 0.062(3) 0.008(2) -0.004(2) 0.037(2) -0.001(2) 0.057(3) C19 0.055(3) 0.009(2) -0.016(3) 0.047(3) 0.012(3) 0.098(4) C20 0.052(3) 0.003(2) -0.025(2) 0.056(3) 0.007(2) 0.051(3) C21 0.054(3) 0.002(2) -0.006(2) 0.032(2) 0.001(2) 0.044(2) C22 0.048(2) 0.004(2) -0.007(2) 0.033(2) 0.001(2) 0.045(2) C23 0.037(2) 0.001(2) -0.005(2) 0.031(2) 0.004(2) 0.041(2) C24 0.036(2) 0.005(1) -0.004(2) 0.033(2) 0.004(2) 0.045(2) C25 0.032(2) -0.001(1) -0.008(2) 0.030(2) 0.005(2) 0.043(2) C26 0.035(2) 0.000(2) -0.016(2) 0.037(2) 0.002(2) 0.047(2) C27 0.034(2) 0.000(2) -0.010(2) 0.038(2) 0.000(2) 0.044(2) C28 0.033(2) 0.003(2) -0.009(2) 0.035(2) -0.003(2) 0.042(2) C29 0.032(2) 0.003(1) -0.008(2) 0.030(2) 0.001(2) 0.043(2) C30 0.031(2) -0.001(1) -0.007(1) 0.030(2) 0.006(1) 0.038(2) C31 0.029(2) 0.002(1) -0.007(1) 0.034(2) 0.003(2) 0.039(2) C32 0.038(2) 0.000(2) -0.007(2) 0.032(2) 0.002(2) 0.037(2) C33 0.036(2) 0.001(2) -0.008(2) 0.035(2) 0.001(2) 0.044(2) C34 0.046(2) -0.002(2) -0.008(2) 0.037(2) -0.005(2) 0.047(2) C35 0.035(2) 0.002(2) -0.009(2) 0.044(2) -0.010(2) 0.043(2) C36 0.031(2) 0.006(2) -0.007(2) 0.061(3) -0.009(2) 0.046(2) C37 0.043(3) -0.004(2) -0.008(2) 0.037(2) -0.004(2) 0.085(4) C38 0.041(2) 0.005(2) -0.010(2) 0.038(2) -0.010(2) 0.059(3) C39 0.104(5) 0.005(3) -0.024(3) 0.036(2) -0.014(2) 0.061(3) C40 0.057(3) 0.003(2) -0.025(2) 0.054(3) -0.009(2) 0.054(3) _cod_database_code 2003199