#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/62/2006282.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_2006282 loop_ _publ_author_name 'Cronin, Leroy' 'Moore, Madeleine H.' 'Semlyen, J. Anthony' 'Wood, Barry R.' _publ_contact_author ; Mr Leroy Cronin, Department of Chemistry University of York Heslington York YO1 5DD England ; _publ_section_title ; A Cyclic Monomer of Tetraethyleneglycol Succinate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 940 _journal_page_last 942 _journal_paper_doi 10.1107/S0108270197002928 _journal_volume 53 _journal_year 1997 _chemical_formula_sum 'C12 H20 O7' _chemical_formula_weight 276.28 _chemical_name_systematic 'Tetraethyleneneglycol succinate' _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.97(2) _cell_length_b 18.89(3) _cell_length_c 8.355(8) _cell_measurement_reflns_used 20 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 7.55 _cell_measurement_theta_min 5.25 _cell_volume 1416(4) _computing_cell_refinement TEXSAN _computing_data_collection 'TEXSAN (Molecular Structure Corporation, 1992)' _computing_data_reduction TEXSAN _computing_molecular_graphics TEXSAN _computing_publication_material TEXSAN _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device AFC6S _diffrn_measurement_method \w--2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0787 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1457 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 2.51 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.107 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.296 _exptl_crystal_density_meas ? _exptl_crystal_description Plate _exptl_crystal_F_000 592 _exptl_crystal_size_max 0.8 _exptl_crystal_size_mid 0.6 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.19 _refine_diff_density_min -0.20 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack 3.(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.053 _refine_ls_goodness_of_fit_obs 1.080 _refine_ls_hydrogen_treatment 'H atoms riding' _refine_ls_matrix_type full _refine_ls_number_parameters 172 _refine_ls_number_reflns 1449 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.679 _refine_ls_restrained_S_obs 1.080 _refine_ls_R_factor_all 0.1552 _refine_ls_R_factor_obs .0527 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.3111 _refine_ls_wR_factor_obs .1395 _reflns_number_observed 758 _reflns_number_total 1457 _reflns_observed_criterion >2sigma(I) _cod_data_source_file bm1137.cif _cod_data_source_block shelxl _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2006282 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' 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 O1 .052(3) .066(3) .070(3) .001(3) .003(3) .003(3) O2 .067(3) .066(3) .056(3) -.002(3) .004(3) .007(3) O3 .062(3) .048(3) .068(3) .006(3) -.015(3) .009(3) O4 .050(3) .038(3) .083(4) .001(2) -.011(3) .008(3) O5 .050(3) .080(4) .085(4) -.012(3) -.015(3) .010(3) O6 .112(5) .102(5) .060(4) -.027(4) .011(4) -.027(3) O7 .055(3) .078(3) .055(3) -.009(3) .003(3) .011(3) C1 .070(6) .077(6) .088(6) -.024(5) .023(6) -.003(5) C2 .099(7) .069(5) .075(6) -.021(5) .008(6) .005(5) C3 .093(6) .051(5) .073(6) -.010(5) -.030(6) .012(4) C4 .080(5) .046(4) .068(5) .009(5) -.011(5) .000(4) C5 .056(4) .053(4) .068(5) .009(4) -.004(5) .006(4) C6 .045(5) .056(5) .089(6) .013(4) -.006(4) .005(4) C7 .052(4) .047(4) .050(4) -.011(4) .005(4) -.007(4) C8 .055(5) .047(4) .059(4) -.011(4) .000(4) .012(4) C9 .050(5) .050(4) .054(4) .002(4) -.001(4) .005(4) C10 .055(5) .054(5) .049(5) .006(4) .001(4) -.006(4) C11 .071(5) .074(5) .068(5) .016(5) .031(5) .008(5) C12 .042(4) .099(7) .060(5) .008(5) .011(5) .016(5) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol O1 .0070(6) .2633(2) .1163(6) .0620(10) Uani d . 1 . O O2 -.1244(6) .3902(3) .2403(6) .063(2) Uani d . 1 . O O3 -.4453(5) .3690(2) .2979(6) .0590(10) Uani d . 1 . O O4 -.4252(5) .1851(2) .3969(6) .0570(10) Uani d . 1 . O O5 -.6174(6) .1186(3) .3217(7) .071(2) Uani d . 1 . O O6 -.2379(8) .0677(3) .1586(7) .091(2) Uani d . 1 . O O7 -.0550(5) .1267(3) .2754(6) .0630(10) Uani d . 1 . O C1 .0841(9) .3288(4) .1365(12) .079(3) Uani d . 1 . C H1A .1655(9) .3319(4) .0605(12) .094 Uiso calc R 1 . H H1B .1254(9) .3315(4) .2436(12) .094 Uiso calc R 1 . H C2 -.0199(11) .3876(4) .1110(11) .081(3) Uani d . 1 . C H2A .0347(11) .4318(4) .1052(11) .097 Uiso calc R 1 . H H2B -.0725(11) .3810(4) .0106(11) .097 Uiso calc R 1 . H C3 -.2333(9) .4421(4) .2250(10) .072(2) Uani d . 1 . C H3A -.2717(9) .4421(4) .1165(10) .087 Uiso calc R 1 . H H3B -.1900(9) .4882(4) .2459(10) .087 Uiso calc R 1 . H C4 -.3583(10) .4287(4) .3406(9) .064(2) Uani d . 1 . C H4A -.3171(10) .4214(4) .4467(9) .077 Uiso calc R 1 . H H4B -.4220(10) .4701(4) .3448(9) .077 Uiso calc R 1 . H C5 -.3821(8) .3053(4) .3570(9) .059(2) Uani d . 1 . C H5A -.3535(8) .3109(4) .4682(9) .071 Uiso calc R 1 . H H5B -.2942(8) .2929(4) .2956(9) .071 Uiso calc R 1 . H C6 -.4977(8) .2487(3) .3416(10) .063(2) Uani d . 1 . C H6A -.5841(8) .2595(3) .4070(10) .076 Uiso calc R 1 . H H6B -.5293(8) .2436(3) .2311(10) .076 Uiso calc R 1 . H C7 -.4956(8) .1224(3) .3803(9) .049(2) Uani d . 1 . C C8 -.4040(8) .0630(4) .4429(9) .054(2) Uani d . 1 . C H8A -.4244(8) .0212(4) .3795(9) .064 Uiso calc R 1 . H H8B -.4349(8) .0531(4) .5519(9) .064 Uiso calc R 1 . H C9 -.2380(8) .0761(4) .4422(8) .051(2) Uani d . 1 . C H9A -.2160(8) .1164(4) .5101(8) .062 Uiso calc R 1 . H H9B -.1877(8) .0352(4) .4868(8) .062 Uiso calc R 1 . H C10 -.1789(8) .0899(4) .2792(10) .053(2) Uani d . 1 . C C11 .0168(9) .1375(4) .1229(10) .071(2) Uani d . 1 . C H11A -.0575(9) .1399(4) .0386(10) .085 Uiso calc R 1 . H H11B .0833(9) .0984(4) .1000(10) .085 Uiso calc R 1 . H C12 .1020(8) .2045(4) .1291(10) .067(2) Uani d . 1 . C H12A .1564(8) .2071(4) .2293(10) .080 Uiso calc R 1 . H H12B .1738(8) .2055(4) .0424(10) .080 Uiso calc R 1 . H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C12 O1 C1 112.5(6) no C3 O2 C2 114.6(6) yes C4 O3 C5 111.6(6) yes C7 O4 C6 119.1(6) yes C10 O7 C11 118.4(7) no O1 C1 C2 109.3(7) no O2 C2 C1 109.5(7) no O2 C3 C4 110.3(6) yes O3 C4 C3 112.6(6) yes O3 C5 C6 107.4(6) yes O4 C6 C5 104.8(6) yes O5 C7 O4 121.4(7) yes O5 C7 C8 127.1(7) yes O4 C7 C8 111.5(6) yes C7 C8 C9 114.9(6) yes C10 C9 C8 112.7(6) no O6 C10 O7 122.2(7) no O6 C10 C9 123.1(7) no O7 C10 C9 114.7(7) no O7 C11 C12 108.7(7) no O1 C12 C11 111.1(6) no 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 O1 C12 . 1.403(9) no O1 C1 . 1.429(8) no O2 C3 . 1.390(9) yes O2 C2 . 1.431(10) no O3 C4 . 1.418(8) yes O3 C5 . 1.419(7) yes O4 C7 . 1.350(8) yes O4 C6 . 1.442(7) yes O5 C7 . 1.199(9) yes O6 C10 . 1.214(9) no O7 C10 . 1.312(8) no O7 C11 . 1.442(9) no C1 C2 . 1.465(11) no C3 C4 . 1.502(11) yes C5 C6 . 1.495(9) yes C7 C8 . 1.486(10) yes C8 C9 . 1.510(10) yes C9 C10 . 1.484(10) no C11 C12 . 1.480(10) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 512269 2 PubChem 589303