Crystal structure of lithium hexachlorotungstate(V), LiWCl6
Martina Weisser; Sonja Tragl; Hans-Jürgen Meyer; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 5–; doi:

data_8102982
_publ_section_title
;
 Crystal structure of lithium hexachlorotungstate(V), LiWCl6
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              5
_journal_volume                  223
_journal_year                    2008
_chemical_formula_structural     LiWCl6
_chemical_formula_sum            'Cl6 Li W'
_chemical_formula_weight         403.49
_chemical_name_systematic
; 
lithium hexachlorotungstate(V)
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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            12
_cell_length_a                   12.4567(11)
_cell_length_b                   12.4567(11)
_cell_length_c                   17.3080(17)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      3.02
_cell_volume                     2325.9(4)
_computing_cell_refinement       'STOE IPDS-Software'
_computing_data_collection       'STOE IPDS-Software'
_computing_data_reduction        'STOE IPDS-Software'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       phi
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9388
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    16.856
_exptl_absorpt_correction_T_max  0.2131
_exptl_absorpt_correction_T_min  0.0999
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Red/X-Shape, Fa. STOE'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.049
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.204
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1952
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0428P)^2^+25.3961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                1752
_reflns_number_total             1952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409938.cff
_cod_data_source_block           liwcl6
_cod_original_sg_symbol_H-M      R3
_cod_original_formula_sum        'Cl6 Li1 W1'
_cod_database_code               8102982