#------------------------------------------------------------------------------ #$Date: 2013-08-27 17:21:32 +0300 (Tue, 27 Aug 2013) $ #$Revision: 87780 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/50/80/4508018.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_4508018 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 'C7 H12 O4' _chemical_formula_sum 'C7 H12 O4' _chemical_formula_weight 160.17 _chemical_name_common C7-180-alpha-polymorph _chemical_name_systematic 'Heptane-1,7-dioic 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 2012-12-09 _audit_creation_method ; Olex2 1.2 (compiled 2012.05.09 svn.r2324, GUI svn.r4230) ; _cell_angle_alpha 90.00 _cell_angle_beta 108.796(5) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 5.5944(3) _cell_length_b 9.6053(6) _cell_length_c 16.0036(8) _cell_measurement_reflns_used 1335 _cell_measurement_temperature 252(2) _cell_measurement_theta_max 29.1025 _cell_measurement_theta_min 3.8384 _cell_volume 814.11(8) _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 252(2) _diffrn_detector_area_resol_mean 15.9821 _diffrn_measured_fraction_theta_full 0.9875 _diffrn_measured_fraction_theta_max 0.8920 _diffrn_measurement_details ; 1 omega -93.00 -37.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - -17.6522 -178.0000 90.0000 56 2 omega -82.00 -29.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - -17.6522 -57.0000 -30.0000 53 3 omega -78.00 2.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - -17.6522 -57.0000 60.0000 80 4 omega -81.00 -35.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - -17.6522 -178.0000 -180.0000 46 5 omega -53.00 -19.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - 19.2928 -37.0000 0.0000 34 ; _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0252605000 _diffrn_orient_matrix_UB_12 0.0100863000 _diffrn_orient_matrix_UB_13 0.0451425000 _diffrn_orient_matrix_UB_21 0.1139142000 _diffrn_orient_matrix_UB_22 0.0311251000 _diffrn_orient_matrix_UB_23 0.0071004000 _diffrn_orient_matrix_UB_31 -0.0495919000 _diffrn_orient_matrix_UB_32 0.0662220000 _diffrn_orient_matrix_UB_33 -0.0101722000 _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.0188 _diffrn_reflns_av_unetI/netI 0.0274 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 4119 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 29.17 _diffrn_reflns_theta_min 3.85 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.107 _exptl_absorpt_correction_T_max 0.985 _exptl_absorpt_correction_T_min 0.954 _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 1.307 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 344 _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.14 _refine_diff_density_max 0.280 _refine_diff_density_min -0.170 _refine_diff_density_rms 0.042 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 108 _refine_ls_number_reflns 1851 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.029 _refine_ls_R_factor_all 0.0607 _refine_ls_R_factor_gt 0.0446 _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^)+(0.0647P)^2^+0.1712P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1180 _refine_ls_wR_factor_ref 0.1280 _reflns_number_gt 1424 _reflns_number_total 2206 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file cg400668w_si_002.cif _[local]_cod_data_source_block C7-252 _cod_database_code 4508018 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 O3 O 0.7489(2) 0.60038(14) 0.50702(7) 0.0480(4) Uani 1 1 d . O4 O 0.5110(2) 0.48723(15) 0.38965(7) 0.0533(4) Uani 1 1 d D O2 O 1.3914(3) 0.66989(13) 0.01919(8) 0.0538(4) Uani 1 1 d D O1 O 1.3459(2) 0.46069(12) 0.06955(8) 0.0511(4) Uani 1 1 d . C1 C 1.3125(3) 0.58523(16) 0.06881(9) 0.0323(3) Uani 1 1 d . C4 C 0.9743(3) 0.64863(17) 0.24128(9) 0.0349(4) Uani 1 1 d . H4A H 0.8505 0.7155 0.2077 0.042 Uiso 1 1 calc R H4B H 1.1146 0.7005 0.2805 0.042 Uiso 1 1 calc R C2 C 1.1826(3) 0.65855(16) 0.12413(9) 0.0361(4) Uani 1 1 d . H2A H 1.0491 0.7158 0.0858 0.043 Uiso 1 1 calc R H2B H 1.3029 0.7204 0.1643 0.043 Uiso 1 1 calc R C7 C 0.6861(3) 0.57337(16) 0.42703(9) 0.0323(3) Uani 1 1 d . C3 C 1.0691(3) 0.56506(16) 0.17779(9) 0.0325(3) Uani 1 1 d . H3A H 1.1956 0.4991 0.2108 0.039 Uiso 1 1 calc R H3B H 0.9300 0.5128 0.1382 0.039 Uiso 1 1 calc R C6 C 0.8123(3) 0.64631(17) 0.37016(10) 0.0418(4) Uani 1 1 d . H6A H 0.9745 0.6804 0.4077 0.050 Uiso 1 1 calc R H6B H 0.7111 0.7268 0.3440 0.050 Uiso 1 1 calc R C5 C 0.8557(3) 0.56118(16) 0.29660(9) 0.0318(3) Uani 1 1 d . H5A H 0.6958 0.5241 0.2591 0.038 Uiso 1 1 calc R H5B H 0.9656 0.4833 0.3218 0.038 Uiso 1 1 calc R H2 H 1.479(4) 0.629(2) -0.0082(14) 0.085(8) Uiso 1 1 d D H4 H 0.445(6) 0.456(3) 0.4310(16) 0.143(13) Uiso 1 1 d 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 O3 0.0528(7) 0.0658(9) 0.0347(6) -0.0107(5) 0.0270(5) -0.0162(6) O4 0.0561(7) 0.0736(10) 0.0365(6) -0.0050(6) 0.0238(5) -0.0267(6) O2 0.0821(9) 0.0383(7) 0.0684(8) 0.0094(6) 0.0623(7) 0.0067(6) O1 0.0803(9) 0.0338(7) 0.0639(8) 0.0036(6) 0.0575(7) 0.0038(6) C1 0.0368(7) 0.0347(8) 0.0324(7) 0.0021(6) 0.0208(6) -0.0012(6) C4 0.0432(8) 0.0347(8) 0.0365(7) 0.0012(6) 0.0262(6) 0.0011(6) C2 0.0469(8) 0.0342(9) 0.0383(7) 0.0036(6) 0.0289(7) 0.0058(6) C7 0.0378(7) 0.0332(8) 0.0340(7) -0.0027(6) 0.0226(6) 0.0013(6) C3 0.0381(7) 0.0346(8) 0.0326(7) -0.0003(6) 0.0220(6) 0.0007(6) C6 0.0598(10) 0.0368(9) 0.0439(8) -0.0040(7) 0.0378(8) -0.0068(7) C5 0.0375(7) 0.0327(8) 0.0324(7) -0.0001(6) 0.0214(6) -0.0001(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 C7 O4 H4 108(2) C1 O2 H2 112.5(17) O2 C1 C2 113.03(14) O1 C1 O2 122.61(13) O1 C1 C2 124.36(13) H4A C4 H4B 107.6 C3 C4 H4A 108.7 C3 C4 H4B 108.7 C3 C4 C5 114.20(13) C5 C4 H4A 108.7 C5 C4 H4B 108.7 C1 C2 H2A 108.4 C1 C2 H2B 108.4 C1 C2 C3 115.46(13) H2A C2 H2B 107.5 C3 C2 H2A 108.4 C3 C2 H2B 108.4 O3 C7 O4 122.65(13) O3 C7 C6 119.87(14) O4 C7 C6 117.46(12) C4 C3 H3A 109.3 C4 C3 H3B 109.3 C2 C3 C4 111.49(12) C2 C3 H3A 109.3 C2 C3 H3B 109.3 H3A C3 H3B 108.0 C7 C6 H6A 108.2 C7 C6 H6B 108.2 C7 C6 C5 116.46(13) H6A C6 H6B 107.3 C5 C6 H6A 108.2 C5 C6 H6B 108.2 C4 C5 H5A 109.4 C4 C5 H5B 109.4 C6 C5 C4 111.32(12) C6 C5 H5A 109.4 C6 C5 H5B 109.4 H5A C5 H5B 108.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O3 C7 1.2407(16) O4 C7 1.2745(19) O4 H4 0.907(17) O2 C1 1.3088(18) O2 H2 0.852(16) O1 C1 1.2103(19) C1 C2 1.4908(19) C4 H4A 0.9700 C4 H4B 0.9700 C4 C3 1.5184(18) C4 C5 1.5194(18) C2 H2A 0.9700 C2 H2B 0.9700 C2 C3 1.5159(19) C7 C6 1.4939(19) C3 H3A 0.9700 C3 H3B 0.9700 C6 H6A 0.9700 C6 H6B 0.9700 C6 C5 1.5158(19) C5 H5A 0.9700 C5 H5B 0.9700