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.
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; The journal of physical chemistry. B 114 (2010) 10075–10085; doi:10.1021/jp1031702

data_1502701
_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+),(C4H7O2)-
_chemical_formula_sum            'C3 H5 O2 Tl'
_chemical_formula_weight         277.44
_chemical_melting_point          466.6
_chemical_name_common            'Thallium(I) propanoate'
_chemical_name_systematic
;
Thallium(I) propionoate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-03-09 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   7.3020(15)
_cell_length_b                   10.636(2)
_cell_length_c                   21.028(4)
_cell_measurement_temperature    298(2)
_cell_volume                     1633.1(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'CCD Server Software Huber'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Mercury 1.4.2. and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9.77
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  ADSCq210rCCD-HUBER
_diffrn_measurement_method       'f\ scans'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.75130
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4359
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    32.946
_exptl_absorpt_correction_T_max  0.1528
_exptl_absorpt_correction_T_min  0.1251
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
'C.W.Dwiggins Jr (Acta Cryst.(1975) A31,146-148).'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.748
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.257
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(7)
_refine_ls_extinction_coef       0.0043(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2535
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.290
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0700
_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^)+(0.1186P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.2100
_reflns_number_gt                1584
_reflns_number_total             2535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp1031702_si_002.cif
_cod_data_source_block           TlC3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_database_code               1502701