#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/21/2002101.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2002101 loop_ _publ_author_name 'Erickson, M. S.' 'Schilling, P. J.' 'Fronczek, F. R.' 'Watkins, S. F.' _publ_section_title ; Structure of a cyclotetradecadiene ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 165 _journal_page_last 167 _journal_paper_doi 10.1107/S0108270192008813 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C22 H32 O8' _chemical_formula_weight 424.5 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 22.669(6) _cell_length_b 15.663(6) _cell_length_c 12.995(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 294 _cell_measurement_theta_max 23 _cell_measurement_theta_min 11 _cell_volume 4614(3) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w-2\q _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 4982 _diffrn_reflns_theta_max 75 _diffrn_standards_decay_% -2.0 _diffrn_standards_interval_time 166.7 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.73 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.872 _exptl_absorpt_correction_type empirical _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.222 _exptl_crystal_description Needle _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.17 _refine_diff_density_max 0.24 _refine_diff_density_min -0.25 _refine_ls_extinction_coef 'g = 2.6(2)x10^-7^' _refine_ls_extinction_method '(1+gI~c~)^-1^ applied to F~c~' _refine_ls_goodness_of_fit_obs 2.225 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 272 _refine_ls_number_reflns 3017 _refine_ls_R_factor_obs 0.080 _refine_ls_shift/esd_max <0.01 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 4F~o~^2^[\s^2^(I)+(0.02F~o~^2^)^2^]^-1^' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.073 _reflns_number_observed 3017 _reflns_number_total 4469 _reflns_observed_criterion I>\s(I) _cod_data_source_file st1014.cif _cod_data_source_block st1014_structure_1_of_1 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value ' w = 4F~o~^2^[\s^2^(I)+(0.02F~o~^2^)^2^]^-1^' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 4F~o~^2^[\s^2^(I)+(0.02F~o~^2^)^2^]^-1^'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 4614(4) _cod_database_code 2002101 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 .79230(10) .3359(2) .4903(2) O2 .88130(10) .3133(2) .4232(2) O3 .85560(10) .1504(2) .2461(2) O4 .82110(10) .1340(2) .4037(2) O5 .56960(10) .0989(2) -.0395(2) O6 .48730(10) .1615(2) .0161(2) O7 .51400(10) .1829(2) .2852(2) O8 .51900(10) .0571(2) .2059(2) C1 .80160(10) .2660(2) .3251(3) C2 .73350(10) .2547(2) .3298(3) C3 .7080(2) .2109(2) .2385(3) C4 .6608(2) .1647(3) .2369(3) C5 .6318(2) .1302(2) .1426(3) C6 .56850(10) .1698(2) .1255(3) C7 .5707(2) .2687(2) .1239(3) C8 .6060(2) .3041(2) .0339(3) C9 .6156(2) .3999(2) .0396(3) C10 .6579(2) .4299(2) .1239(3) C11 .7227(2) .4162(3) .0976(3) C12 .7622(2) .4516(2) .1793(3) C13 .8013(2) .4120(3) .2376(3) C14 .8206(2) .3201(3) .2322(3) C15 .8220(2) .3085(2) .4224(3) C16 .9085(2) .3539(3) .5108(3) C17 .83040(10) .1771(2) .3188(3) C18 .8454(2) .0478(3) .4072(3) C19 .53010(10) .1408(2) .2145(3) C20 .4846(2) .0188(3) .2874(4) C21 .5439(2) .1377(2) .0251(3) C22 .4585(2) .1380(3) -.0784(3) H2a .7160 .3095 .3352 H2b .7241 .2220 .3892 H3 .7284 .2175 .1751 H4 .6431 .1515 .3012 H5a .6281 .0700 .1492 H5b .6556 .1430 .0845 H7a .5881 .2878 .1861 H7b .5314 .2897 .1194 H8a .5854 .2915 -.0280 H8b .6434 .2768 .0328 H9a .5784 .4261 .0513 H9b .6308 .4183 -.0247 H10a .6492 .3993 .1852 H10b .6516 .4891 .1351 H11a .7312 .4439 .0342 H11b .7299 .3567 .0909 H12 .7585 .5112 .1910 H13 .8194 .4457 .2893 H14a .8042 .2954 .1718 H14b .8624 .3188 .2280 H16a .9501 .3534 .5026 H16b .8951 .4112 .5156 H16c .8982 .3239 .5716 H18a .8362 .0223 .4716 H18b .8288 .0146 .3532 H18c .8870 .0503 .3990 H20a .4794 -.0402 .2736 H20b .5045 .0257 .3510 H20c .4471 .0458 .2908 H22a .4188 .1576 -.0771 H22b .4786 .1631 -.1347 H22c .4588 .0776 -.0854 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C2 C1 C14 111.9(3) yes C1 C2 C3 114.0(3) yes C2 C3 C4 126.3(3) yes C3 C4 C5 125.5(3) yes C4 C5 C6 111.9(3) yes C5 C6 C7 111.5(3) yes C6 C7 C8 113.1(3) yes C7 C8 C9 113.5(3) yes C8 C9 C10 115.4(3) yes C9 C10 C11 113.6(3) yes C10 C11 C12 111.4(3) yes C11 C12 C13 129.4(4) yes C12 C13 C14 128.2(4) yes C1 C14 C13 114.2(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C15 1.190(5) no O2 C15 1.346(4) no O2 C16 1.443(5) no O3 C17 1.181(4) no O4 C17 1.311(4) no O4 C18 1.458(5) no O5 C21 1.188(5) no O6 C21 1.342(4) no O6 C22 1.438(5) no O7 C19 1.189(4) no O8 C19 1.340(4) no O8 C20 1.446(5) no C1 C2 1.554(4) yes C1 C14 1.538(5) yes C1 C15 1.502(5) no C1 C17 1.539(5) no C2 C3 1.488(5) yes C3 C4 1.292(5) yes C4 C5 1.493(5) yes C5 C6 1.579(5) yes C6 C7 1.549(5) yes C6 C19 1.517(5) no C6 C21 1.506(5) no C7 C8 1.523(5) yes C8 C9 1.518(5) yes C9 C10 1.530(6) yes C10 C11 1.524(5) yes C11 C12 1.494(6) yes C12 C13 1.320(6) yes C13 C14 1.506(6) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 13612654