Fluoride ion donor properties of group 13 trifluorides (MF3, M = Al, Ga, In, Tl) and crystal structures of InF3·3SbF5, TlF3·3SbF5 and TlF3·AsF5·2HF
Mazej, Zoran; Goreshnik, Evgeny; New Journal of Chemistry 34 (2010) 2806–; doi:10.1039/c0nj00514b

data_7053682
_publ_section_title
;
 Fluoride ion donor properties of group 13 trifluorides (MF3, M = Al, Ga,
 In, Tl) and crystal structures of InF3&#x00B7;3SbF5, TlF3&#x00B7;3SbF5
 and TlF3&#x00B7;AsF5&#x00B7;2HF
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2806
_journal_paper_doi               10.1039/c0nj00514b
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'F18 Sb3 Tl'
_chemical_formula_sum            'F18 Sb3 Tl'
_chemical_formula_weight         911.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.408(16)
_cell_length_b                   9.408(16)
_cell_length_c                   8.597(14)
_cell_measurement_reflns_used    77
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.6986
_cell_measurement_theta_min      2.3681
_cell_volume                     659.0(19)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_details
;
scan:
Number of images: 133
Slice: 0.1000 - 40.0000
Image width: 0.3000
Exp time: 15.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 0.0000
XTD: 50.1258
2theta: 20.0995
scan:
Number of images: 600
Slice: -90.0000 - 90.0000
Image width: 0.3000
Exp time: 15.0000
Rotation axis: Phi
Omega: 0.0000
Chi: 0.0000
Phi: 0.0000
XTD: 50.1258
2theta: 20.0995
;
_diffrn_measurement_device
;
Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC7: Eulerian 3-circle
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03330
_diffrn_reflns_av_sigmaI/netI    0.073
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2936
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        28.73
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         2.37
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    18.480
_exptl_absorpt_correction_T_max  0.1600
_exptl_absorpt_correction_T_min  0.0445
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.963
_refine_diff_density_min         -2.878
_refine_diff_density_rms         0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0511P)^2^+1.3977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                957
_reflns_number_total             1058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00514b.txt
_cod_data_source_block           TlF3_3SbF5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               7053682