#------------------------------------------------------------------------------ #$Date: 2016-03-24 03:10:02 +0200 (Thu, 24 Mar 2016) $ #$Revision: 179616 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/50/80/4508037.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_4508037 loop_ _publ_author_name 'Bhattacharya, Suman' 'Saraswatula, Viswanadha G.' 'Saha, Binoy K.' _publ_section_title ; Thermal Expansion in Alkane Diacids---Another Property Showing Alternation in an Odd--Even Series ; _journal_issue 8 _journal_name_full 'Crystal Growth & Design' _journal_page_first 3651 _journal_paper_doi 10.1021/cg400668w _journal_volume 13 _journal_year 2013 _chemical_formula_moiety 'C10 H18 O4' _chemical_formula_sum 'C10 H18 O4' _chemical_formula_weight 202.24 _chemical_name_common C10-260 _chemical_name_systematic '1,10-Decanedioic acid' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_date 2012-11-27 _audit_creation_method ; Olex2 1.2 (compiled 2012.05.09 svn.r2324, GUI svn.r4230) ; _cell_angle_alpha 90.00 _cell_angle_beta 133.29(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 15.035(3) _cell_length_b 4.9739(3) _cell_length_c 10.066(2) _cell_measurement_reflns_used 792 _cell_measurement_temperature 260(2) _cell_measurement_theta_max 29.2640 _cell_measurement_theta_min 4.0888 _cell_volume 547.9(4) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; SHELXL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution ; SHELXS, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _diffrn_ambient_temperature 260(2) _diffrn_detector_area_resol_mean 15.9821 _diffrn_measured_fraction_theta_full 0.9873 _diffrn_measured_fraction_theta_max 0.9040 _diffrn_measurement_details ; 1 omega -58.00 -5.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -17.3397 -57.0000 0.0000 53 2 omega -38.00 45.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -17.3397 57.0000 -150.0000 83 3 omega -1.00 25.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -17.3397 -99.0000 90.0000 26 4 omega -83.00 -20.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -17.3397 -57.0000 90.0000 63 5 omega -50.00 4.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 19.0585 -57.0000 30.0000 54 ; _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0214227000 _diffrn_orient_matrix_UB_12 -0.0045797000 _diffrn_orient_matrix_UB_13 0.0445399000 _diffrn_orient_matrix_UB_21 0.0592126000 _diffrn_orient_matrix_UB_22 -0.0371238000 _diffrn_orient_matrix_UB_23 0.0825721000 _diffrn_orient_matrix_UB_31 0.0152949000 _diffrn_orient_matrix_UB_32 0.1376144000 _diffrn_orient_matrix_UB_33 0.0237803000 _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.0184 _diffrn_reflns_av_unetI/netI 0.0225 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 2875 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 29.33 _diffrn_reflns_theta_min 4.42 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.094 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.75578 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.226 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 220 _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.14 _refine_diff_density_max 0.280 _refine_diff_density_min -0.139 _refine_diff_density_rms 0.040 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 68 _refine_ls_number_reflns 1272 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.068 _refine_ls_R_factor_all 0.0659 _refine_ls_R_factor_gt 0.0475 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.1022P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1300 _refine_ls_wR_factor_ref 0.1429 _reflns_number_gt 938 _reflns_number_total 1272 _reflns_threshold_expression >2sigma(I) _cod_data_source_file cg400668w_si_002.cif _cod_data_source_block C10-260 _cod_database_code 4508037 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, y+1/2, -z+1/2' 3 '-x, -y, -z' 4 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags C1 C 0.39466(14) 0.6075(3) 0.0353(2) 0.0364(4) Uani 1 1 d . O1 O 0.37122(11) 0.4045(2) -0.05295(17) 0.0504(4) Uani 1 1 d . O2 O 0.48756(11) 0.7606(3) 0.10546(19) 0.0536(4) Uani 1 1 d . C3 C 0.21352(15) 0.5178(3) 0.0009(2) 0.0418(4) Uani 1 1 d . H3A H 0.2460 0.3419 0.0562 0.050 Uiso 1 1 calc R H3B H 0.1597 0.4968 -0.1300 0.050 Uiso 1 1 calc R C5 C 0.03639(17) 0.4486(4) -0.0209(3) 0.0501(5) Uani 1 1 d . H5A H 0.0684 0.2726 0.0345 0.060 Uiso 1 1 calc R H5B H -0.0186 0.4255 -0.1519 0.060 Uiso 1 1 calc R C2 C 0.31754(15) 0.7001(3) 0.0696(2) 0.0438(4) Uani 1 1 d . H2A H 0.2842 0.8751 0.0132 0.053 Uiso 1 1 calc R H2B H 0.3697 0.7232 0.2001 0.053 Uiso 1 1 calc R C4 C 0.14023(16) 0.6215(4) 0.0421(3) 0.0497(5) Uani 1 1 d . H4B H 0.1951 0.6452 0.1730 0.060 Uiso 1 1 calc R H4A H 0.1082 0.7972 -0.0137 0.060 Uiso 1 1 calc R H2 H 0.540(3) 0.693(6) 0.088(4) 0.123(10) Uiso 1 1 d . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0329(8) 0.0407(9) 0.0426(8) 0.0013(7) 0.0285(7) 0.0021(7) O1 0.0455(7) 0.0554(8) 0.0674(8) -0.0155(6) 0.0453(7) -0.0059(6) O2 0.0496(8) 0.0560(8) 0.0781(9) -0.0173(6) 0.0526(8) -0.0116(6) C3 0.0372(9) 0.0454(9) 0.0548(10) -0.0040(7) 0.0363(9) 0.0008(7) C5 0.0459(10) 0.0537(10) 0.0706(12) -0.0150(9) 0.0476(10) -0.0068(8) C2 0.0428(9) 0.0458(9) 0.0590(10) -0.0068(7) 0.0411(9) -0.0009(7) C4 0.0459(10) 0.0539(11) 0.0690(11) -0.0157(9) 0.0471(10) -0.0078(8) 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_site_symmetry_1 _geom_angle_site_symmetry_3 O1 C1 O2 123.13(14) . . O1 C1 C2 122.61(14) . . O2 C1 C2 114.27(13) . . C1 O2 H2 113.7(18) . . H3A C3 H3B 107.8 . . C2 C3 H3A 109.0 . . C2 C3 H3B 109.0 . . C2 C3 C4 113.14(13) . . C4 C3 H3A 109.0 . . C4 C3 H3B 109.0 . . C5 C5 H5A 108.3 3_565 . C5 C5 H5B 108.3 3_565 . H5A C5 H5B 107.4 . . C4 C5 C5 115.82(18) . 3_565 C4 C5 H5A 108.3 . . C4 C5 H5B 108.3 . . C1 C2 C3 115.85(13) . . C1 C2 H2A 108.3 . . C1 C2 H2B 108.3 . . C3 C2 H2A 108.3 . . C3 C2 H2B 108.3 . . H2A C2 H2B 107.4 . . C3 C4 H4B 108.3 . . C3 C4 H4A 108.3 . . C5 C4 C3 115.82(14) . . C5 C4 H4B 108.3 . . C5 C4 H4A 108.3 . . H4B C4 H4A 107.4 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 O1 1.2260(18) . C1 O2 1.295(2) . C1 C2 1.492(2) . O2 H2 0.98(3) . C3 H3A 0.9700 . C3 H3B 0.9700 . C3 C2 1.504(2) . C3 C4 1.509(2) . C5 C5 1.505(3) 3_565 C5 H5A 0.9700 . C5 H5B 0.9700 . C5 C4 1.490(2) . C2 H2A 0.9700 . C2 H2B 0.9700 . C4 H4B 0.9700 . C4 H4A 0.9700 . 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 _geom_torsion_site_symmetry_1 O1 C1 C2 C3 4.3(2) . O2 C1 C2 C3 -176.09(14) . C5 C5 C4 C3 179.8(2) 3_565 C2 C3 C4 C5 -179.45(16) . C4 C3 C2 C1 179.27(15) .