data_2239770
_publ_section_title
;
 Li₂PtF₆ revisited
;
_journal_coeditor_code           WM5032
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i43
_journal_paper_doi               10.1107/S1600536814015566
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Li2 Pt F6'
_chemical_formula_structural     '2(Li), (PtF6)'
_chemical_formula_sum            'F6 Li2 Pt'
_chemical_formula_weight         322.97
_chemical_name_common            'Dilithium hexafluoridoplatinate(IV)'
_chemical_name_systematic
;
Dilithium hexafluoridoplatinate(IV)
;
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.64270(10)
_cell_length_b                   4.64270(10)
_cell_length_c                   9.1234(2)
_cell_measurement_reflns_used    3453
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.622
_cell_measurement_theta_min      4.374
_cell_volume                     196.652(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0238
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0156
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5829
_diffrn_reflns_theta_full        34.71
_diffrn_reflns_theta_max         34.71
_diffrn_reflns_theta_min         4.47
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    35.711
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.510
_refine_diff_density_min         -1.325
_refine_ls_extinction_coef       0.041(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0188
_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/[σ²(Fo²)+(0.0246P)²+2.1946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0523
_reflns_number_gt                184
_reflns_number_total             257
_reflns_threshold_expression     >2sigma(I)
_iucr_refine_instructions_details
;
TITL FK_034_KLEIN in P4(2)/mnm
REM P4(2)/mnm (#136 in standard setting)
CELL 0.71073   4.6427   4.6427   9.1234  90.0000  90.0000  90.0000
ZERR    2.00   0.0001   0.0001   0.0002   0.0000   0.0000   0.0000
LATT  1
SYMM -x,-y, z
SYMM -y+1/2, x+1/2, z+1/2
SYMM  y+1/2,-x+1/2, z+1/2
SYMM -x+1/2, y+1/2,-z+1/2
SYMM  x+1/2,-y+1/2,-z+1/2
SYMM  y, x,-z
SYMM -y,-x,-z
SFAC Li F Pt
UNIT 4.00 12.00 2.00
ACTA
TEMP -123
L.S. 6
BOND
FMAP 2
PLAN 20
WGHT    0.024600    2.194600
EXTI    0.041194
FVAR       6.73876
MOLE   1
PT1   3    0.000000    0.000000    0.000000    10.12500    0.00536    0.00536 =
         0.00612    0.00000    0.00000    0.00022
F1    2    0.193899    0.193899    0.159922    10.50000    0.01701    0.01701 =
         0.01054   -0.00092   -0.00092   -0.00291
F2    2   -0.295817    0.295817    0.000000    10.25000    0.01649    0.01649 =
         0.01614    0.00000    0.00000    0.00438
LI1   1    0.500000    0.500000    0.162292    10.25000    0.02415    0.02415 =
         0.00990    0.00000    0.00000   -0.00615
HKLF 4
REM  FK_034_KLEIN in P4(2)/mnm
REM R1 =  0.0188 for     184 Fo > 4sig(Fo)  and  0.0247 for all     257 data
REM     19 parameters refined using      0 restraints
END
WGHT      0.0246      2.1946
REM Highest difference peak  2.510,  deepest hole -1.325,  1-sigma level  0.318
Q1    1   0.0092  0.1834  0.0000  10.50000  0.05    2.51
Q2    1  -0.1090  0.1090  0.0759  10.50000  0.05    2.19
Q3    1   0.1099  0.1099  0.0788  10.50000  0.05    1.86
Q4    1   0.0000  0.0000  0.0714  10.25000  0.05    1.16
Q5    1  -0.5000  0.0000  0.0000  10.25000  0.05    0.99
Q6    1   0.2869  0.2869  0.0000  10.25000  0.05    0.90
Q7    1  -0.3582 -0.0514  0.0000  10.50000  0.05    0.77
Q8    1   0.2355  0.2355  0.1080  10.50000  0.05    0.69
Q9    1   0.0148  0.1445  0.1569  11.00000  0.05    0.69
Q10   1   0.0000  0.0000  0.1281  10.25000  0.05    0.68
Q11   1  -0.1791  0.1791  0.1555  10.50000  0.05    0.62
Q12   1  -0.5046  0.0891  0.0707  11.00000  0.05    0.60
Q13   1  -0.3317  0.3317  0.1229  10.50000  0.05    0.58
Q14   1   0.3669  0.2101  0.1788  11.00000  0.05    0.57
Q15   1  -0.5725  0.2128 -0.0540  11.00000  0.05    0.47
Q16   1  -0.3299  0.1751  0.0837  11.00000  0.05    0.46
Q17   1  -0.2394  0.1291  0.0000  10.50000  0.05    0.46
Q18   1  -0.3694  0.0004 -0.0553  11.00000  0.05    0.45
Q19   1   0.6386  0.2196  0.1848  11.00000  0.05    0.45
Q20   1   0.3180  0.3180  0.1115  10.50000  0.05    0.44
;
_[local]_cod_data_source_file    wm5032sup1.cf
_[local]_cod_data_source_block   I
_cod_database_code               2239770
_cod_database_fobs_code          2239770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y-1/2, -x-1/2, -z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y, -x, z'
'y, x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Pt Pt1 0.0000 0.0000 0.0000 0.0056(2) Uani d 1
F F1 0.1939(6) 0.1939(6) 0.1599(4) 0.0149(7) Uani d 1
F F2 -0.2958(10) 0.2958(10) 0.0000 0.0164(11) Uani d 1
Li Li1 0.5000 0.5000 0.162(2) 0.019(4) Uani d 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pt1 0.0054(2) 0.0054(2) 0.0061(2) 0.00022(14) 0.000 0.000
F1 0.0170(11) 0.0170(11) 0.0105(13) -0.0029(15) -0.0009(10) -0.0009(10)
F2 0.0165(18) 0.0165(18) 0.016(2) 0.004(2) 0.000 0.000
Li1 0.024(6) 0.024(6) 0.010(7) -0.006(7) 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
F1 Pt1 F1 9 10 82.2(2)
F1 Pt1 F1 9 2 97.8(2)
F1 Pt1 F1 10 2 180.0(3)
F1 Pt1 F1 9 . 180.0
F1 Pt1 F1 10 . 97.8(2)
F1 Pt1 F1 2 . 82.2(2)
F1 Pt1 F2 9 9 90.0
F1 Pt1 F2 10 9 90.0
F1 Pt1 F2 2 9 90.0
F1 Pt1 F2 . 9 90.0
F1 Pt1 F2 9 . 90.0
F1 Pt1 F2 10 . 90.0
F1 Pt1 F2 2 . 90.0
F1 Pt1 F2 . . 90.0
F2 Pt1 F2 9 . 180.00(19)
F2 Li1 F2 9_565 1_655 84.3(8)
F2 Li1 F1 9_565 2_665 89.5(4)
F2 Li1 F1 1_655 2_665 89.5(4)
F2 Li1 F1 9_565 . 89.5(4)
F2 Li1 F1 1_655 . 89.5(4)
F1 Li1 F1 2_665 . 178.8(11)
F2 Li1 F1 9_565 11_666 176.0(7)
F2 Li1 F1 1_655 11_666 99.71(17)
F1 Li1 F1 2_665 11_666 90.5(4)
F1 Li1 F1 . 11_666 90.5(4)
F2 Li1 F1 9_565 12_666 99.71(17)
F2 Li1 F1 1_655 12_666 176.0(7)
F1 Li1 F1 2_665 12_666 90.5(4)
F1 Li1 F1 . 12_666 90.5(4)
F1 Li1 F1 11_666 12_666 76.3(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Pt1 F1 9 1.936(4)
Pt1 F1 10 1.936(4)
Pt1 F1 2 1.936(4)
Pt1 F1 . 1.936(4)
Pt1 F2 9 1.942(6)
Pt1 F2 . 1.942(6)
Pt1 Li1 11_566 3.081(19)
Pt1 Li1 3_544 3.081(19)
F1 Li1 . 2.010(4)
F1 Li1 11_566 2.062(15)
F2 Li1 9_565 1.997(15)
F2 Li1 1_455 1.997(15)
Li1 F2 9_565 1.997(15)
Li1 F2 1_655 1.997(15)
Li1 F1 2_665 2.010(4)
Li1 F1 11_666 2.062(15)
Li1 F1 12_666 2.062(15)
Li1 Li1 9_665 2.96(4)
