#------------------------------------------------------------------------------ #$Date: 2013-08-27 17:21:32 +0300 (Tue, 27 Aug 2013) $ #$Revision: 87780 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/50/80/4508035.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_4508035 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 C10-180 _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 133.64(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 15.071(3) _cell_length_b 4.9903(3) _cell_length_c 9.9427(17) _cell_measurement_reflns_used 958 _cell_measurement_temperature 180(2) _cell_measurement_theta_max 29.0379 _cell_measurement_theta_min 4.0753 _cell_volume 541.2(3) _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 180(2) _diffrn_detector_area_resol_mean 15.9821 _diffrn_measured_fraction_theta_full 0.9887 _diffrn_measured_fraction_theta_max 0.8952 _diffrn_measurement_details ; 1 omega -82.00 20.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -17.3397 -20.0000 -166.0000 102 2 omega 36.00 62.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 19.0585 -107.0000 -120.0000 26 3 omega -40.00 46.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -17.3397 37.0000 30.0000 86 4 omega -11.00 52.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 19.0585 77.0000 60.0000 63 ; _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0207399000 _diffrn_orient_matrix_UB_12 -0.0046408000 _diffrn_orient_matrix_UB_13 0.0458829000 _diffrn_orient_matrix_UB_21 0.0596515000 _diffrn_orient_matrix_UB_22 -0.0373462000 _diffrn_orient_matrix_UB_23 0.0837475000 _diffrn_orient_matrix_UB_31 0.0155356000 _diffrn_orient_matrix_UB_32 0.1370605000 _diffrn_orient_matrix_UB_33 0.0243796000 _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.0192 _diffrn_reflns_av_unetI/netI 0.0259 _diffrn_reflns_limit_h_max 18 _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 2824 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 29.10 _diffrn_reflns_theta_min 4.49 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.095 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.96692 _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 1.241 _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 0.238 _refine_diff_density_min -0.154 _refine_diff_density_rms 0.038 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 68 _refine_ls_number_reflns 1253 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.072 _refine_ls_R_factor_all 0.0518 _refine_ls_R_factor_gt 0.0392 _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^)+(0.0503P)^2^+0.1122P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1050 _refine_ls_wR_factor_ref 0.1121 _reflns_number_gt 977 _reflns_number_total 1253 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file cg400668w_si_002.cif _[local]_cod_data_source_block C10-180 _cod_database_code 4508035 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 0.39532(11) 0.6040(3) 0.03701(17) 0.0267(3) Uani 1 1 d . O1 O 0.37114(9) 0.40248(19) -0.05445(14) 0.0357(3) Uani 1 1 d . O2 O 0.48873(9) 0.7591(2) 0.10909(14) 0.0382(3) Uani 1 1 d . C3 C 0.21261(12) 0.5155(3) -0.00128(19) 0.0302(3) Uani 1 1 d . H3A H 0.2431 0.3367 0.0490 0.036 Uiso 1 1 calc R H3B H 0.1571 0.5041 -0.1354 0.036 Uiso 1 1 calc R C5 C 0.03395(13) 0.4500(3) -0.0260(2) 0.0361(4) Uani 1 1 d . H5A H 0.0616 0.2684 0.0200 0.043 Uiso 1 1 calc R H5B H -0.0229 0.4435 -0.1604 0.043 Uiso 1 1 calc R C2 C 0.31920(12) 0.6957(3) 0.07377(19) 0.0307(3) Uani 1 1 d . H2A H 0.2874 0.8726 0.0202 0.037 Uiso 1 1 calc R H2B H 0.3720 0.7125 0.2070 0.037 Uiso 1 1 calc R C4 C 0.14284(13) 0.6168(3) 0.0475(2) 0.0358(4) Uani 1 1 d . H4A H 0.1990 0.6259 0.1818 0.043 Uiso 1 1 calc R H4B H 0.1149 0.7977 -0.0001 0.043 Uiso 1 1 calc R H2 H 0.540(2) 0.700(5) 0.095(3) 0.094(8) 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 0.0236(6) 0.0304(7) 0.0291(6) 0.0016(5) 0.0193(6) 0.0026(5) O1 0.0326(5) 0.0396(6) 0.0455(6) -0.0107(5) 0.0310(5) -0.0038(4) O2 0.0349(6) 0.0413(6) 0.0533(7) -0.0125(5) 0.0361(5) -0.0085(4) C3 0.0272(7) 0.0319(7) 0.0387(7) -0.0030(6) 0.0254(6) 0.0012(5) C5 0.0333(7) 0.0382(8) 0.0502(8) -0.0103(6) 0.0339(7) -0.0049(6) C2 0.0298(7) 0.0331(7) 0.0389(7) -0.0037(6) 0.0274(6) 0.0007(5) C4 0.0336(8) 0.0385(8) 0.0491(8) -0.0105(6) 0.0338(7) -0.0051(6) 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 123.22(12) . . O1 C1 C2 123.00(12) . . O2 C1 C2 113.78(11) . . C1 O2 H2 115.3(15) . . H3A C3 H3B 107.9 . . C2 C3 H3A 109.2 . . C2 C3 H3B 109.2 . . C2 C3 C4 112.24(11) . . C4 C3 H3A 109.2 . . C4 C3 H3B 109.2 . . C5 C5 H5A 108.6 3_565 . C5 C5 H5B 108.6 3_565 . H5A C5 H5B 107.5 . . C4 C5 C5 114.78(15) . 3_565 C4 C5 H5A 108.6 . . C4 C5 H5B 108.6 . . C1 C2 C3 115.46(11) . . C1 C2 H2A 108.4 . . C1 C2 H2B 108.4 . . C3 C2 H2A 108.4 . . C3 C2 H2B 108.4 . . H2A C2 H2B 107.5 . . C3 C4 H4A 108.5 . . C3 C4 H4B 108.5 . . C5 C4 C3 115.12(11) . . C5 C4 H4A 108.5 . . C5 C4 H4B 108.5 . . H4A C4 H4B 107.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 O1 1.2304(15) . C1 O2 1.3045(16) . C1 C2 1.4958(17) . O2 H2 0.93(3) . C3 H3A 0.9700 . C3 H3B 0.9700 . C3 C2 1.5135(18) . C3 C4 1.5170(17) . C5 C5 1.514(3) 3_565 C5 H5A 0.9700 . C5 H5B 0.9700 . C5 C4 1.5050(19) . 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 2.95(19) . O2 C1 C2 C3 -177.78(11) . C5 C5 C4 C3 179.06(16) 3_565 C2 C3 C4 C5 178.86(13) . C4 C3 C2 C1 177.96(12) .