#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/50/27/1502702.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_1502702 loop_ _publ_author_name 'Mart\'inez Casado, F J' 'Ramos Riesco, M.' 'da Silva, I.' 'Labrador, A.' 'Redondo, M. I.' 'Garc\'ia P\'erez, M V' 'L\'opez-Andr\'es, S' 'Rodr\'iguez Cheda, J A' _publ_section_title ; Thermal and structural study of the crystal phases and mesophases in the lithium and thallium(i) propanoates and pentanoates binary systems: formation of mixed salts and stabilization of the ionic liquid crystal phase. ; _journal_issue 31 _journal_name_full 'The journal of physical chemistry. B' _journal_page_first 10075 _journal_page_last 10085 _journal_paper_doi 10.1021/jp1031702 _journal_volume 114 _journal_year 2010 _chemical_formula_moiety '(Tl)+, 2(Li)+, 3(C5 O2)-' _chemical_formula_sum 'C15 Li2 O6 Tl' _chemical_formula_weight 494.43 _chemical_name_common 'Dilithium and thallium(I) propanoate' _chemical_name_systematic ' Dilithium and thallium(I) tripropanoate' _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 90.00000 _cell_angle_beta 91.3425(12) _cell_angle_gamma 90.00000 _cell_formula_units_Z 4 _cell_length_a 4.92085(7) _cell_length_b 12.03031(19) _cell_length_c 33.8289(4) _cell_measurement_temperature 298 _cell_volume 2002.10(5) _computing_structure_refinement FULLPROF _computing_structure_solution FOX _diffrn_ambient_temperature 298 _diffrn_detector 'scintillation counter' _diffrn_radiation_monochromator 'Si 111' _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.8266 _diffrn_source Synchrotron _exptl_absorpt_coefficient_mu 3.75 _exptl_absorpt_correction_type cylinder _exptl_crystal_density_diffrn 1.6402 _pd_block_diffractogram_id LiTlC5_1 _pd_instr_location 'ESRF, SpLine Beamline BM25' _pd_meas_2theta_range_inc 0.014998 _pd_meas_2theta_range_max 49.98338 _pd_meas_2theta_range_min 0.99991 _pd_meas_number_of_points 3267 _pd_meas_scan_method step _pd_proc_2theta_range_inc 0.014998 _pd_proc_2theta_range_max 49.9712 _pd_proc_2theta_range_min 0.9877 _pd_proc_ls_pref_orient_corr ' ?' _pd_proc_ls_prof_R_factor 0.9642 _pd_proc_ls_prof_wR_expected 1.3635 _pd_proc_ls_prof_wR_factor 1.3831 _pd_proc_wavelength 0.826600 _pd_spec_mounting 'quartz capillary' _pd_spec_mount_mode transmission _pd_spec_shape cylinder _refine_ls_goodness_of_fit_all 1.0144 _refine_ls_number_parameters 96 _refine_ls_number_reflns 2675 _refine_ls_number_restraints 2 _refine_ls_R_I_factor 3.5258 _cod_data_source_file jp1031702_si_003.cif _cod_data_source_block LiTlC5 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M 'P 21/C' _cod_database_code 1502702 #BEGIN Tags that were not found in dictionaries: _pd_proc_ls_prof_cr_factor 8.7706 _pd_proc_ls_prof_cwr_factor 6.6391 _pd_proc_ls_prof_cwr_expected 6.5448 _pd_proc_ls_prof_chi2 1.0290 _pd_proc_ls_prof_echi2 1.0483 #END Tags that were not found in dictionaries 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_occupancy _atom_site_adp_type _atom_site_type_symbol Li1 1.23560 0.22480 0.72270 0.03800 1.00000 Uiso Li Li2 0.79910 0.17080 0.78130 0.03800 1.00000 Uiso Li Tl1 1.22640 -0.04750 0.74606 0.05749 1.00000 Uiso Tl C1 0.73651 0.12044 0.62093 0.03800 1.00000 Uiso C C2 0.86432 0.07595 0.58438 0.03800 1.00000 Uiso C C3 0.71047 0.11918 0.54874 0.03800 1.00000 Uiso C O1 0.95558 0.13816 0.72483 0.03800 1.00000 Uiso O O2 0.56408 0.15039 0.69014 0.03800 1.00000 Uiso O C4 0.81876 0.12565 0.69255 0.03800 1.00000 Uiso C C5 0.94937 0.08563 0.65658 0.03800 1.00000 Uiso C C6 0.83707 -0.10657 0.88669 0.03800 1.00000 Uiso C C7 0.63144 -0.04585 0.91054 0.03800 1.00000 Uiso C C8 0.74459 -0.02927 0.95200 0.03800 1.00000 Uiso C O3 0.88683 0.03948 0.80664 0.03800 1.00000 Uiso O O4 0.83371 -0.14058 0.80055 0.03800 1.00000 Uiso O C9 0.80154 -0.04871 0.81767 0.03800 1.00000 Uiso C C10 0.62703 -0.05798 0.85646 0.03800 1.00000 Uiso C C11 1.26105 0.28620 0.88140 0.03800 1.00000 Uiso C C12 1.41259 0.26277 0.91952 0.03800 1.00000 Uiso C C13 1.21530 0.26175 0.95257 0.03800 1.00000 Uiso C O5 1.04025 0.28905 0.79887 0.03800 1.00000 Uiso O O6 1.41921 0.23040 0.77258 0.03800 1.00000 Uiso O C14 1.28863 0.25861 0.80118 0.03800 1.00000 Uiso C C15 1.42137 0.26440 0.84035 0.03800 1.00000 Uiso C loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source li 1.12820 3.95460 0.75080 1.05240 0.61750 85.39050 0.46530 168.26100 0.03770 0.00000 0.00000 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 tl 27.54460 0.65515 19.15840 8.70751 15.53800 1.96347 5.52593 45.81490 13.17460 -3.55600 9.65900 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560 0.00200 0.00200 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080 0.00800 0.00600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5