Li~2~PtF~6~ revisited
Kraus, Florian; Acta Crystallographica Section E 70 (2014) i43–; doi:10.1107/S1600536814015566

data_2239770
_publ_section_title
;
 Li~2~PtF~6~ 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       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3'
_diffrn_measurement_method       '\f and \w 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
;
(<i>CrysAlis RED</i>; 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0246P)^2^+2.1946P] where P=(Fo^2^+2Fc^2^)/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)
_cod_data_source_file            wm5032sup1.cf
_cod_data_source_block           I
_cod_database_code               2239770
_cod_database_fobs_code          2239770