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_7053683
_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         'As F9 H Tl, F H'
_chemical_formula_sum            'As F10 H2 Tl'
_chemical_formula_weight         471.31
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-03-17T15:50:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.279(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5533(4)
_cell_length_b                   5.7652(5)
_cell_length_c                   21.9287(19)
_cell_measurement_reflns_used    2786
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.0464
_cell_measurement_theta_min      1.8603
_cell_volume                     700.92(10)
_computing_cell_refinement       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_collection       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku Corporation, 1999)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, K. & Berndt, M., 1999)
;
_computing_publication_material
;
WinGX 1.70 (Farrugia, L. J., 1999), enCIFer v.1.3 (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>, 1993), TeXsan (Molecular Structure Corporation,
1997--1999).
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device
;
Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5364
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.09
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    27.87
_exptl_absorpt_correction_T_max  0.375
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing R.H., 1995'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.386
_refine_diff_density_min         -1.978
_refine_diff_density_rms         0.491
_refine_ls_extinction_coef       0.00052(14)
_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   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+28.8441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                1444
_reflns_number_total             1626
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0nj00514b.txt
_cod_data_source_block           TlF3_AsF5_2HF
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7053683