#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003254.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_2003254 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 494 _journal_page_last 495 _publ_section_title ; A Stable Ozonide ; _chemical_formula_sum 'C19 H14 O7' _chemical_formula_weight 354.30 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' _symmetry_space_group_name_H-M P21/c _cell_length_a 8.713(4) _cell_length_b 11.5530(10) _cell_length_c 15.612(6) _cell_angle_alpha 90.00(2) _cell_angle_beta 107.94(5) _cell_angle_gamma 90.00(3) _cell_volume 1495.1(9) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.574 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54180 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 9.4 _cell_measurement_theta_max 11.5 _exptl_absorpt_coefficient_mu 1.029 _cell_measurement_temperature 293(2) _exptl_crystal_description plates _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.08 _exptl_crystal_colour orange _chemical_compound_source 'synthesis (Cambie et al., 1987)' _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _exptl_absorpt_correction_type None _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 2306 _reflns_number_total 2213 _reflns_number_observed 1626 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0249 _diffrn_reflns_theta_max 30 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0606 _refine_ls_wR_factor_obs 0.1666 _refine_ls_wR_factor_all 0.1745 _refine_ls_goodness_of_fit_obs 1.157 _refine_ls_goodness_of_fit_all 1.018 _refine_ls_number_reflns 2213 _refine_ls_number_parameters 238 _refine_ls_hydrogen_treatment 'H atoms refined with riding model' _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.1349P)^2^] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.561 _refine_diff_density_max 0.284 _refine_diff_density_min -0.389 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0181 0.009 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0492 0.032 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 C(1) 1 0.6725(3) 0.3233(2) 0.2109(2) 0.0382(7) C(2) 1 0.6876(3) 0.2023(2) 0.2094(2) 0.0355(6) C(3) 1 0.5701(3) 0.1370(2) 0.1498(2) 0.0345(6) C(4) 1 0.4330(3) 0.1911(2) 0.0923(2) 0.0355(7) C(5) 1 0.4167(3) 0.3118(2) 0.0904(2) 0.0338(6) C(6) 1 0.2820(3) 0.3712(2) 0.0232(2) 0.0400(7) C(7) 1 0.2819(3) 0.5005(2) 0.0202(2) 0.0371(7) C(8) 1 0.1583(4) 0.5576(3) -0.0429(2) 0.0458(7) H(8) 1 0.0774(4) 0.5156(3) -0.0839(2) 0.055 C(9) 1 0.1550(4) 0.6773(3) -0.0450(2) 0.0533(8) H(9) 1 0.0718(4) 0.7155(3) -0.0875(2) 0.064 C(10) 1 0.2750(4) 0.7404(3) 0.0160(2) 0.0547(9) H(10) 1 0.2723(4) 0.8208(3) 0.0140(2) 0.066 C(11) 1 0.3981(4) 0.6845(2) 0.0793(2) 0.0473(8) H(11) 1 0.4783(4) 0.7273(2) 0.1203(2) 0.057 C(12) 1 0.4026(3) 0.5645(2) 0.0822(2) 0.0392(7) C(13) 1 0.5340(3) 0.5056(2) 0.1507(2) 0.0392(7) C(14) 1 0.5398(3) 0.3778(2) 0.1521(2) 0.0361(7) C(15) 1 0.8373(3) 0.1420(2) 0.2688(2) 0.0423(7) H(15) 1 0.8852(3) 0.1854(2) 0.3246(2) 0.051 C(16) 1 0.7639(3) -0.0247(2) 0.2020(2) 0.0390(7) C(17) 1 0.5941(3) 0.0084(2) 0.1452(2) 0.0385(7) H(17A) 1 0.5770(3) -0.0145(2) 0.0832(2) 0.046 H(17B) 1 0.5160(3) -0.0320(2) 0.1671(2) 0.046 C(18) 1 0.1785(4) 0.0952(3) 0.0520(2) 0.0603(9) H(18A) 1 0.1782(14) 0.0160(7) 0.0705(16) 0.090 H(18B) 1 0.0887(4) 0.1084(21) -0.0011(6) 0.090 H(18C) 1 0.1698(15) 0.1452(15) 0.0994(12) 0.090 C(19) 1 0.7972(4) -0.1527(2) 0.2109(2) 0.0511(8) H(19A) 1 0.7780(25) -0.1861(4) 0.1522(2) 0.077 H(19B) 1 0.7273(18) -0.1883(4) 0.2403(13) 0.077 H(19C) 1 0.9075(8) -0.1654(2) 0.2460(12) 0.077 O(1) 1 0.7941(3) 0.3804(2) 0.2705(2) 0.0560(7) H(1) 1 0.7719(22) 0.4494(6) 0.2696(20) 0.084 O(2) 1 0.3254(2) 0.1191(2) 0.03280(14) 0.0453(6) O(3) 1 0.1718(3) 0.3191(2) -0.0304(2) 0.0630(7) O(4) 1 0.6390(3) 0.5626(2) 0.20516(15) 0.0542(6) O(5) 1 0.9512(2) 0.1249(2) 0.22160(15) 0.0528(6) O(6) 1 0.8750(2) 0.0304(2) 0.16112(14) 0.0507(6) O(7) 1 0.7990(2) 0.0275(2) 0.28752(13) 0.0455(6) 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 C(1) 0.0344(15) -0.0024(11) 0.0027(12) 0.0312(14) -0.0048(12) 0.043(2) C(2) 0.0369(15) 0.0001(11) 0.0064(12) 0.0262(14) -0.0011(11) 0.0397(15) C(3) 0.0292(14) 0.0007(11) 0.0089(12) 0.0309(14) -0.0005(11) 0.042(2) C(4) 0.0334(15) -0.0036(10) 0.0082(12) 0.0295(14) -0.0067(11) 0.041(2) C(5) 0.0332(14) 0.0007(10) 0.0098(12) 0.0273(14) -0.0030(11) 0.040(2) C(6) 0.039(2) 0.0014(12) 0.0111(14) 0.034(2) -0.0021(13) 0.045(2) C(7) 0.0374(15) 0.0043(11) 0.0141(13) 0.0316(15) 0.0022(12) 0.043(2) C(8) 0.044(2) 0.0081(13) 0.0129(14) 0.043(2) 0.0056(13) 0.049(2) C(9) 0.053(2) 0.0164(14) 0.017(2) 0.042(2) 0.013(2) 0.064(2) C(10) 0.068(2) 0.0119(14) 0.029(2) 0.028(2) 0.0097(14) 0.073(2) C(11) 0.051(2) 0.0043(12) 0.020(2) 0.0298(15) -0.0011(14) 0.062(2) C(12) 0.040(2) 0.0038(11) 0.0181(13) 0.0273(14) 0.0034(12) 0.053(2) C(13) 0.039(2) 0.0001(12) 0.0131(14) 0.0282(14) -0.0024(12) 0.050(2) C(14) 0.0371(15) -0.0021(11) 0.0107(13) 0.0268(14) -0.0061(11) 0.043(2) C(15) 0.039(2) 0.0022(11) 0.0007(13) 0.0275(14) -0.0024(12) 0.051(2) C(16) 0.041(2) 0.0016(12) 0.0086(12) 0.0302(14) 0.0001(12) 0.043(2) C(17) 0.0376(15) 0.0003(11) 0.0078(13) 0.0255(14) -0.0019(12) 0.049(2) C(18) 0.044(2) -0.0167(14) 0.007(2) 0.048(2) 0.001(2) 0.081(2) C(19) 0.049(2) 0.0078(12) 0.003(2) 0.0271(14) 0.0020(13) 0.067(2) O(1) 0.0458(12) -0.0026(9) -0.0107(11) 0.0310(11) -0.0115(10) 0.0716(14) O(2) 0.0342(11) -0.0024(8) 0.0015(9) 0.0329(10) -0.0146(9) 0.0599(13) O(3) 0.0533(14) -0.0004(10) -0.0154(12) 0.0413(12) -0.0020(11) 0.071(2) O(4) 0.0511(13) -0.0053(9) 0.0001(11) 0.0252(10) -0.0090(9) 0.073(2) O(5) 0.0388(11) -0.0037(8) 0.0094(10) 0.0385(11) -0.0038(10) 0.0754(15) O(6) 0.0468(12) -0.0012(9) 0.0184(10) 0.0387(11) -0.0023(10) 0.0672(14) O(7) 0.0492(12) 0.0079(9) 0.0057(9) 0.0343(11) 0.0039(9) 0.0468(12)