#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/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
'Martínez Casado, F J'
'Ramos Riesco, M.'
'da Silva, I.'
'Labrador, A.'
'Redondo, M. I.'
'García Pérez, M V'
'López-Andrés, S'
'Rodríguez 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
