# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2011


data_publication_text
_journal_name_full               Phys.Chem.Chem.Phys.(PCCP)
_journal_coden_cambridge         1326
_publ_section_title              
;
Lithium - thallium (I) butyrates binary system: an intermediate salt
and liquid crystal from non-mesogenic compounds
;
_publ_contact_author_name        "Rodr\'iguez Cheda, J. A."
_publ_contact_author_address     
;
Departamento de Qu\'imica F\'isica I, Facultad de Ciencias Qu\'imicas,
Universidad Complutense, 28040 Madrid, Spain
;
_publ_contact_author_email       cheda@quim.ucm.es
_publ_contact_author_phone       +34913944306
_publ_contact_author_fax         +34913944135
loop_
_publ_author_name
_publ_author_address

'F.J.Martinez Casado'
;
BM16-Laboratori de Llum Sincrot\'o (LLS), c/o ESRF, 38043 Grenoble, France

Laboratorio de Estudios Cristalogr\'aficos, IACT, CSIC-UGR,
Edificio Inst. L\'opez Neyra, Avenida del Conocimiento s/n,
P.T. Ciencias de la Salud, E-18100 Armilla, Granada, SPAIN
;
'M.Ramos Riesco'
;
Departamento de Qu\'imica F\'isica I, Facultad de Ciencias Qu\'imicas,
Universidad Complutense, 28040 Madrid, Spain
;
'I.da Silva'
;
SpLine - Spanish CRG Beamline at the ESRF
6, Rue Jules Horowitz, BP 220
38043 Grenoble Cedex 09
France
;
;
M.I.Redondo Yelamos
;
;
Departamento de Qu\'imica F\'isica I, Facultad de Ciencias Qu\'imicas,
Universidad Complutense, 28040 Madrid, Spain
;
'J.A.Rodriguez Cheda'
;
Departamento de Qu\'imica F\'isica I, Facultad de Ciencias Qu\'imicas,
Universidad Complutense, 28040 Madrid, Spain
;

#=============================================================================

data_LiTlC4
_database_code_depnum_ccdc_archive 'CCDC 819196'
#TrackingRef 'LiTlC4_Para_CCDC.cif'

#=============================================================================

_chemical_name_systematic        
; ?
;
_chemical_formula_moiety         'C12 H21 O6 Li2 Tl'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C12 H21 O6 Li2 Tl'
_chemical_formula_weight         479.56
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products

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
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
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
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
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
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

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y+1/2,z+1/2

_cell_length_a                   4.92534(11)
_cell_length_b                   12.0749(2)
_cell_length_c                   28.6547(5)
_cell_angle_alpha                90.00000
_cell_angle_beta                 91.237(2)
_cell_angle_gamma                90.00000
_cell_volume                     1703.78(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm. The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane
_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min. The pressure at which the sample was
# prepared is in kPa. The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    7.125
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    1.86944

#=============================================================================

# 7. EXPERIMENTAL DATA

_pd_instr_location               
; SpLine - BM25, Spanish Beamline at the ESRF (Grenoble, France)
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   Synchrotron
_diffrn_radiation_wavelength     0.82660

_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       '2\q scan'
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 'scintillation counter'
_diffrn_detector_type            Cyberstar
_pd_meas_scan_method             step
_pd_meas_special_details         
; ?
;

# The following four items give details of the measured (not processed)
# powder pattern. Angles are in degrees.

_pd_meas_number_of_points        1792
_pd_meas_2theta_range_min        2.00019
_pd_meas_2theta_range_max        28.85802
_pd_meas_2theta_range_inc        0.014996

#=============================================================================

# 8. REFINEMENT DATA

# Definition of non standard CIF items (Reliability indices used in FULLPROF)

loop_
_publ_manuscript_incl_extra_item
_publ_manuscript_incl_extra_info
_publ_manuscript_incl_extra_defn
# Name Explanation Standard?
# ------ ----------- ---------
'_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no
'_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no
'_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no
'_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no
'_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  'Interpolation of points'
_pd_proc_ls_pref_orient_corr     
; ?
;

# The following profile R-factors are NOT CORRECTED for background
# The sum is extended to all non-excluded points.
# These are the current CIF standard

_pd_proc_ls_prof_R_factor        2.2316
_pd_proc_ls_prof_wR_factor       2.8574
_pd_proc_ls_prof_wR_expected     1.0133

# The following profile R-factors are CORRECTED for background
# The sum is extended to all non-excluded points.
# These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       13.6730
_pd_proc_ls_prof_cwR_factor      10.8645
_pd_proc_ls_prof_cwR_expected    3.8527

# The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            7.9523
_pd_proc_ls_prof_echi2           7.9920

# Items related to LS refinement

_refine_ls_goodness_of_fit_all   2.82
_refine_ls_R_I_factor            3.6230
_refine_ls_number_reflns         455
_refine_ls_number_parameters     79
_refine_ls_number_restraints     38

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the
# intensities used in the refinement.

_pd_proc_2theta_range_min        1.9745
_pd_proc_2theta_range_max        28.8323
_pd_proc_2theta_range_inc        0.014996
_pd_proc_wavelength              0.825700

_pd_block_diffractogram_id       LiTlC4_profile

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    FOX
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 # Not in version 2.0.1
_atom_site_type_symbol
C1 0.298(8) 0.223(10) 0.8205(14) 0.098(8) 1.00000 Uiso C
C2 0.463(10) 0.233(6) 0.8673(13) 0.098(8) 1.00000 Uiso C
H2a 0.595(10) 0.304(6) 0.8640(13) 0.098(8) 1.00000 Uiso H
H2b 0.585(10) 0.159(6) 0.8724(13) 0.098(8) 1.00000 Uiso H
C3 0.293(10) 0.252(7) 0.9092(13) 0.098(8) 1.00000 Uiso C
H3a 0.158(10) 0.181(7) 0.9124(13) 0.098(8) 1.00000 Uiso H
H3b 0.174(10) 0.326(7) 0.9046(13) 0.098(8) 1.00000 Uiso H
C4 0.454(12) 0.257(6) 0.9527(17) 0.098(8) 1.00000 Uiso C
H4a 0.589(12) 0.328(6) 0.9502(17) 0.098(8) 1.00000 Uiso H
H4b 0.321(12) 0.269(6) 0.9819(17) 0.098(8) 1.00000 Uiso H
H4c 0.573(12) 0.183(6) 0.9579(17) 0.098(8) 1.00000 Uiso H
C5 0.213(13) 0.391(4) 0.6645(19) 0.098(8) 1.00000 Uiso C
C6 0.046(5) 0.419(3) 0.6213(7) 0.098(8) 1.00000 Uiso C
H6a -0.061(5) 0.496(3) 0.6264(7) 0.098(8) 1.00000 Uiso H
H6b -0.098(5) 0.354(3) 0.6122(7) 0.098(8) 1.00000 Uiso H
C7 0.245(5) 0.427(3) 0.5844(7) 0.098(8) 1.00000 Uiso C
H7a 0.331(5) 0.347(3) 0.5777(7) 0.098(8) 1.00000 Uiso H
H7b 0.403(5) 0.483(3) 0.5971(7) 0.098(8) 1.00000 Uiso H
C8 0.129(5) 0.474(3) 0.5392(7) 0.098(8) 1.00000 Uiso C
H8a 0.290(5) 0.480(3) 0.5142(7) 0.098(8) 1.00000 Uiso H
H8b 0.043(5) 0.555(3) 0.5451(7) 0.098(8) 1.00000 Uiso H
H8c -0.028(5) 0.419(3) 0.5256(7) 0.098(8) 1.00000 Uiso H
C9 0.786(8) 0.084(11) 0.6869(14) 0.098(8) 1.00000 Uiso C
C10 0.897(10) 0.090(9) 0.6402(12) 0.098(8) 1.00000 Uiso C
H10a 0.980(10) 0.173(9) 0.6368(12) 0.098(8) 1.00000 Uiso H
H10b 1.060(10) 0.030(9) 0.6382(12) 0.098(8) 1.00000 Uiso H
C11 0.713(10) 0.070(8) 0.5992(13) 0.098(8) 1.00000 Uiso C
H11a 0.655(10) -0.017(8) 0.5976(13) 0.098(8) 1.00000 Uiso H
H11b 0.532(10) 0.120(8) 0.6023(13) 0.098(8) 1.00000 Uiso H
C12 0.860(12) 0.102(7) 0.5547(16) 0.098(8) 1.00000 Uiso C
H12a 0.918(12) 0.189(7) 0.5564(16) 0.098(8) 1.00000 Uiso H
H12b 1.041(12) 0.052(7) 0.5517(16) 0.098(8) 1.00000 Uiso H
H12c 0.728(12) 0.089(7) 0.5246(16) 0.098(8) 1.00000 Uiso H
Li_1 0.285(9) 0.195(4) 0.7146(14) 0.07(6) 1.00000 Uiso Li
Li_2 0.227(9) 0.622(3) 0.7115(16) 0.07(6) 1.00000 Uiso Li
O1 0.418(8) 0.216(4) 0.7810(12) 0.098(8) 1.00000 Uiso O
O2 0.037(8) 0.230(5) 0.8220(19) 0.098(8) 1.00000 Uiso O
O3 0.330(12) 0.304(3) 0.6619(18) 0.098(8) 1.00000 Uiso O
O4 0.317(11) 0.464(3) 0.6897(18) 0.098(8) 1.00000 Uiso O
O5 0.546(7) 0.076(5) 0.6897(20) 0.098(8) 1.00000 Uiso O
O6 0.928(8) 0.113(5) 0.7225(12) 0.098(8) 1.00000 Uiso O
Tl 0.2749(16) 0.9031(4) 0.7454(3) 0.1025(15) 1.00000 Uiso Tl

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================#
# MOLECULAR GEOMETRY #
#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.56(6) . ?
C1 O1 1.29(5) . ?
C1 O2 1.29(6) . ?
C2 C1 1.56(6) . ?
C2 H2a 1.08(9) . ?
C2 H2b 1.08(9) . ?
C2 C3 1.50(6) . ?
C3 C2 1.50(6) . ?
C3 H3a 1.09(10) . ?
C3 H3b 1.08(11) . ?
C3 C4 1.46(7) . ?
C4 C3 1.46(7) . ?
C4 H4a 1.09(10) . ?
C4 H4b 1.08(8) . ?
C4 H4c 1.08(10) . ?
C5 C6 1.51(6) . ?
C5 O4 1.24(7) . ?
C6 H6a 1.08(5) . ?
C6 H6b 1.09(4) . ?
C6 C7 1.46(3) . ?
C7 H7a 1.07(5) . ?
C7 H7b 1.09(4) . ?
C7 C8 1.51(3) . ?
C8 H8a 1.08(3) . ?
C8 H8b 1.08(5) . ?
C8 H8c 1.09(4) . ?
C9 C10 1.46(6) . ?
C9 O5 1.19(5) . ?
C9 O6 1.27(7) . ?
C10 C9 1.46(6) . ?
C10 H10a 1.09(14) . ?
C10 H10b 1.08(12) . ?
C10 C11 1.49(6) . ?
C11 H11a 1.09(13) . ?
C11 H11b 1.08(10) . ?
C11 C12 1.53(7) . ?
C12 H12a 1.09(12) . ?
C12 H12b 1.08(10) . ?
C12 H12c 1.08(7) . ?
Li_1 O1 2.01(5) . ?
Li_1 O3 2.02(6) . ?
Li_1 O5 2.07(7) . ?
Li_1 O6 2.03(6) 1_455 ?
Li_2 O1 2.09(6) 2_656 ?
Li_2 O2 2.06(7) 2_556 ?
Li_2 O4 2.06(5) . ?
Li_2 O6 2.06(6) 2_656 ?
O1 C1 1.29(5) . ?
O2 C1 1.29(6) . ?
O3 C5 1.20(7) . ?
O4 C5 1.24(7) . ?
O5 C9 1.19(5) . ?
O6 C9 1.27(7) . ?