#------------------------------------------------------------------------------ #$Date: 2013-08-27 17:21:32 +0300 (Tue, 27 Aug 2013) $ #$Revision: 87780 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/50/80/4508038.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_4508038 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 C10-298 _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-ac2 (compiled 2012.03.27 svn.r2268, GUI svn.r4156) ; _cell_angle_alpha 90.00 _cell_angle_beta 133.14(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 15.056(4) _cell_length_b 4.9866(5) _cell_length_c 10.144(3) _cell_measurement_reflns_used 647 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 28.9923 _cell_measurement_theta_min 4.0783 _cell_volume 555.7(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 298(2) _diffrn_detector_area_resol_mean 15.9821 _diffrn_measured_fraction_theta_full 0.9867 _diffrn_measured_fraction_theta_max 0.8740 _diffrn_measurement_details ; 1 omega 23.00 53.00 1.0000 7.0100 omega____ theta____ kappa____ phi______ frames - -17.4178 0.0000 120.0000 30 2 omega -47.00 -21.00 1.0000 7.0100 omega____ theta____ kappa____ phi______ frames - -17.4178 0.0000 120.0000 26 3 omega -80.00 -2.00 1.0000 7.0100 omega____ theta____ kappa____ phi______ frames - -17.4178 -57.0000 120.0000 78 4 omega -34.00 25.00 1.0000 7.0100 omega____ theta____ kappa____ phi______ frames - -17.4178 57.0000 90.0000 59 5 omega 35.00 61.00 1.0000 7.0100 omega____ theta____ kappa____ phi______ frames - 19.1366 178.0000 60.0000 26 6 omega -90.00 -34.00 1.0000 7.0100 omega____ theta____ kappa____ phi______ frames - -17.4178 -19.0000 -60.0000 56 ; _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0629922000 _diffrn_orient_matrix_UB_12 -0.0309710000 _diffrn_orient_matrix_UB_13 0.0627121000 _diffrn_orient_matrix_UB_21 0.0006965000 _diffrn_orient_matrix_UB_22 0.0177715000 _diffrn_orient_matrix_UB_23 -0.0686647000 _diffrn_orient_matrix_UB_31 0.0140831000 _diffrn_orient_matrix_UB_32 0.1376988000 _diffrn_orient_matrix_UB_33 0.0230193000 _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.0206 _diffrn_reflns_av_unetI/netI 0.0296 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -16 _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 2843 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 29.06 _diffrn_reflns_theta_min 4.49 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.092 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.94427 _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 colorless _exptl_crystal_density_diffrn 1.209 _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 0.242 _refine_diff_density_min -0.193 _refine_diff_density_rms 0.038 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 68 _refine_ls_number_reflns 1279 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.040 _refine_ls_R_factor_all 0.0856 _refine_ls_R_factor_gt 0.0529 _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^)+(0.0632P)^2^+0.1274P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1331 _refine_ls_wR_factor_ref 0.1516 _reflns_number_gt 838 _reflns_number_total 1279 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file cg400668w_si_002.cif _[local]_cod_data_source_block C10-298 _cod_database_code 4508038 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 0.39411(16) 0.6079(4) 0.0346(3) 0.0446(5) Uani 1 1 d . O1 O 0.37089(12) 0.4046(3) -0.0529(2) 0.0614(5) Uani 1 1 d . O2 O 0.48725(13) 0.7598(3) 0.1042(2) 0.0647(5) Uani 1 1 d . C3 C 0.21338(16) 0.5185(4) 0.0013(3) 0.0497(5) Uani 1 1 d . H3A H 0.1600 0.4962 -0.1283 0.060 Uiso 1 1 calc R H3B H 0.2459 0.3435 0.0567 0.060 Uiso 1 1 calc R C5 C 0.03647(19) 0.4497(4) -0.0203(3) 0.0590(6) Uani 1 1 d . H5A H 0.0684 0.2743 0.0347 0.071 Uiso 1 1 calc R H5B H -0.0181 0.4262 -0.1500 0.071 Uiso 1 1 calc R C2 C 0.31712(17) 0.7008(4) 0.0684(3) 0.0534(6) Uani 1 1 d . H2A H 0.2837 0.8749 0.0121 0.064 Uiso 1 1 calc R H2B H 0.3690 0.7248 0.1975 0.064 Uiso 1 1 calc R C4 C 0.13997(18) 0.6215(4) 0.0413(3) 0.0595(6) Uani 1 1 d . H4A H 0.1944 0.6461 0.1708 0.071 Uiso 1 1 calc R H4B H 0.1080 0.7965 -0.0145 0.071 Uiso 1 1 calc R H2 H 0.540(3) 0.690(7) 0.085(4) 0.132(11) 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 0.0406(9) 0.0503(11) 0.0520(11) 0.0016(9) 0.0352(8) 0.0029(8) O1 0.0550(8) 0.0685(10) 0.0809(10) -0.0208(8) 0.0544(8) -0.0084(7) O2 0.0599(8) 0.0675(10) 0.0935(12) -0.0205(8) 0.0628(9) -0.0144(7) C3 0.0442(10) 0.0551(11) 0.0644(13) -0.0046(9) 0.0428(10) 0.0011(8) C5 0.0541(11) 0.0623(12) 0.0835(14) -0.0156(11) 0.0559(11) -0.0068(10) C2 0.0517(10) 0.0565(12) 0.0718(13) -0.0086(10) 0.0499(10) -0.0014(9) C4 0.0559(11) 0.0641(13) 0.0829(15) -0.0163(11) 0.0570(12) -0.0080(10) 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 122.82(16) . . O1 C1 C2 122.68(16) . . O2 C1 C2 114.50(17) . . C1 O2 H2 113.4(18) . . H3A C3 H3B 107.7 . . C2 C3 H3A 108.9 . . C2 C3 H3B 108.9 . . C4 C3 H3A 108.9 . . C4 C3 H3B 108.9 . . C4 C3 C2 113.41(16) . . C5 C5 H5A 108.2 3_565 . C5 C5 H5B 108.2 3_565 . H5A C5 H5B 107.3 . . C4 C5 C5 116.4(2) . 3_565 C4 C5 H5A 108.2 . . C4 C5 H5B 108.2 . . C1 C2 C3 115.93(16) . . 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 H4A 108.2 . . C3 C4 H4B 108.2 . . C5 C4 C3 116.16(17) . . C5 C4 H4A 108.2 . . C5 C4 H4B 108.2 . . H4A C4 H4B 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 1.230(2) . C1 O2 1.298(2) . C1 C2 1.490(3) . O2 H2 1.00(4) . C3 H3A 0.9700 . C3 H3B 0.9700 . C3 C2 1.508(3) . C3 C4 1.505(3) . C5 C5 1.499(4) 3_565 C5 H5A 0.9700 . C5 H5B 0.9700 . C5 C4 1.490(3) . C2 H2A 0.9700 . C2 H2B 0.9700 . C4 H4A 0.9700 . C4 H4B 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 4.6(3) . O2 C1 C2 C3 -175.67(17) . C5 C5 C4 C3 179.6(3) 3_565 C2 C3 C4 C5 -179.56(19) . C4 C3 C2 C1 179.34(19) .