#------------------------------------------------------------------------------ #$Date: 2016-02-20 03:06:23 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176774 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/00/2200094.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_2200094 loop_ _publ_author_name 'Bond, Andrew D.' 'Edwards, Marc R.' 'Jones, William' _publ_section_title ; Sebacic acid ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o141 _journal_page_last o142 _journal_paper_doi 10.1107/S1600536801000794 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C10 H18 O4' _chemical_formula_moiety 'C10 H18 O4' _chemical_formula_sum 'C10 H18 O4' _chemical_formula_weight 202.24 _chemical_melting_point 407.0(10) _chemical_name_common 'sebacic acid' _chemical_name_systematic 'octane-1,8-dicarboxylic acid' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 92.273(6) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 10.9197(7) _cell_length_b 4.9876(6) _cell_length_c 9.9640(10) _cell_measurement_reflns_used 2040 _cell_measurement_temperature 180(2) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 1.02 _cell_volume 542.24(9) _computing_cell_refinement 'HKL SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 1998)' _computing_data_reduction 'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)' _computing_molecular_graphics 'XP (Sheldrick, 1993) and CAMERON (Watkin et al., 1996)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick 1997)' _diffrn_ambient_temperature 180(2) _diffrn_measured_fraction_theta_full .990 _diffrn_measured_fraction_theta_max .990 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method 'Thin-slice \w and \f' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71069 _diffrn_reflns_av_R_equivalents .054 _diffrn_reflns_av_sigmaI/netI .0601 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 3745 _diffrn_reflns_theta_full 27.50 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_min 3.73 _exptl_absorpt_coefficient_mu .095 _exptl_absorpt_correction_T_max .995 _exptl_absorpt_correction_T_min .912 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SORTAV; Blessing, 1995)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.239 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 220 _exptl_crystal_size_max .23 _exptl_crystal_size_mid .18 _exptl_crystal_size_min .05 _refine_diff_density_max .224 _refine_diff_density_min -.182 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 68 _refine_ls_number_reflns 1241 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.045 _refine_ls_R_factor_all .090 _refine_ls_R_factor_gt .051 _refine_ls_shift/su_max .006 _refine_ls_shift/su_mean .002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0705P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .139 _reflns_number_gt 796 _reflns_number_total 1241 _reflns_threshold_expression I>2\s(I) _cod_data_source_file bt6002.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value '406-408' was changed to '407.0(10)' - the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_chemical_melting_point' value '406-408' was changed to '407.0(10)' - the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 542.27(9) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2200094 _cod_database_fobs_code 2200094 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' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 .12859(9) .4028(2) .92528(12) .0427(4) Uani d . 1 . . O O2 .01144(9) .7593(3) .88045(12) .0445(4) Uani d . 1 . . O H1 -.042(2) .685(6) .959(3) .117(9) Uiso d . 1 . . H C1 .10498(13) .6043(4) .85865(16) .0332(4) Uani d . 1 . . C C2 .18124(13) .6970(4) .74613(16) .0372(5) Uani d . 1 . . C H2A .2144 .8767 .7691 .045 Uiso calc R 1 . . H H2B .1273 .7166 .6645 .045 Uiso calc R 1 . . H C3 .28703(13) .5157(3) .71336(16) .0365(5) Uani d . 1 . . C H3A .2551 .3343 .6919 .044 Uiso calc R 1 . . H H3B .3434 .5007 .7933 .044 Uiso calc R 1 . . H C4 .35752(14) .6183(4) .59603(18) .0427(5) Uani d . 1 . . C H4A .3005 .6314 .5166 .051 Uiso calc R 1 . . H H4B .3870 .8017 .6174 .051 Uiso calc R 1 . . H C5 .46563(15) .4497(4) .55935(18) .0436(5) Uani d . 1 . . C H5A .4364 .2655 .5395 .052 Uiso calc R 1 . . H H5B .5235 .4395 .6382 .052 Uiso calc R 1 . . H 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 .0410(7) .0463(9) .0418(7) .0036(6) .0153(5) .0111(6) O2 .0424(7) .0477(9) .0449(8) .0095(6) .0183(5) .0105(6) C1 .0319(9) .0361(11) .0318(9) -.0012(7) .0053(6) .0005(8) C2 .0375(8) .0399(11) .0350(9) .0000(7) .0112(7) .0064(8) C3 .0340(9) .0384(10) .0377(10) -.0009(7) .0100(7) .0048(8) C4 .0415(10) .0450(12) .0427(10) .0048(8) .0157(7) .0104(9) C5 .0419(9) .0451(11) .0451(10) .0049(8) .0175(8) .0104(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 O2 H1 . . 111.8(14) no O1 C1 O2 . . 122.96(14) no O1 C1 C2 . . 123.21(14) no O2 C1 C2 . . 113.83(15) no C1 C2 C3 . . 115.45(14) no C1 C2 H2A . . 108.4 no C3 C2 H2A . . 108.4 no C1 C2 H2B . . 108.4 no C3 C2 H2B . . 108.4 no H2A C2 H2B . . 107.5 no C2 C3 C4 . . 112.38(14) no C2 C3 H3A . . 109.1 no C4 C3 H3A . . 109.1 no C2 C3 H3B . . 109.1 no C4 C3 H3B . . 109.1 no H3A C3 H3B . . 107.9 no C5 C4 C3 . . 115.21(15) no C5 C4 H4A . . 108.5 no C3 C4 H4A . . 108.5 no C5 C4 H4B . . 108.5 no C3 C4 H4B . . 108.5 no H4A C4 H4B . . 107.5 no C4 C5 C5 . 3_666 115.04(19) no C4 C5 H5A . . 108.5 no C5 C5 H5A 3_666 . 108.5 no C4 C5 H5B . . 108.5 no C5 C5 H5B 3_666 . 108.5 no H5A C5 H5B . . 107.5 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 C1 . 1.2263(19) no O2 C1 . 1.3061(19) no O2 H1 . 1.06(3) no C1 C2 . 1.496(2) no C2 C3 . 1.513(2) no C2 H2A . .9900 no C2 H2B . .9900 no C3 C4 . 1.514(2) no C3 H3A . .9900 no C3 H3B . .9900 no C4 C5 . 1.506(2) no C4 H4A . .9900 no C4 H4B . .9900 no C5 C5 3_666 1.511(3) no C5 H5A . .9900 no C5 H5B . .9900 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O2 H1 O1 3_567 1.06(3) 1.58(3) 2.6406(15) 175(2) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O1 C1 C2 C3 . 3.5(2) no O2 C1 C2 C3 . -177.21(14) no C1 C2 C3 C4 . 178.31(15) no C2 C3 C4 C5 . 179.01(16) no C3 C4 C5 C5 3_666 179.0(2) no