(KF)~4~·4GaMe~3~
Harald Krautscheid; Oliver Kluge; Acta Crystallographica Section E 63 (2007) m2690–m2690; doi:10.1107/S1600536807048453

data_2216109
_publ_section_title
;
 (KF)~4~&#x00B7;4GaMe~3~
;
_journal_coeditor_code           SF3049
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2690
_journal_page_last               m2690
_journal_paper_doi               10.1107/S1600536807048453
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[K4 Ga4 (C H3)12 F4]'
_chemical_formula_moiety         'K4 F4, 4Ga (C H3)3'
_chemical_formula_structural     (KF)4.4Ga(CH3)3
_chemical_formula_sum            'C12 H36 F4 Ga4 K4'
_chemical_formula_weight         691.69
_chemical_name_systematic
;
tetra-\m~4~-fluorido-dodecamethyltetrapotassiumtetragallium
;
_space_group_IT_number           219
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4a 2 3'
_symmetry_space_group_name_H-M   'F -4 3 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.760(2)
_cell_length_b                   17.760(2)
_cell_length_c                   17.760(2)
_cell_measurement_reflns_used    4321
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      2.0
_cell_volume                     5601.8(11)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction
'X-AREA (Stoe & Cie, 2005) and X-RED (Stoe & Cie, 2001)'
_computing_molecular_graphics    'DIAMOND2 (Brandenburg, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2577
_diffrn_reflns_theta_full        25.85
_diffrn_reflns_theta_max         25.85
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.422
_exptl_absorpt_correction_T_max  0.2915
_exptl_absorpt_correction_T_min  0.2253
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.176
_refine_ls_abs_structure_details 'Flack (1983), 195 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.00081(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0137
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.013P)^2^+2.0232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0338
_refine_ls_wR_factor_ref         0.0350
_reflns_number_gt                376
_reflns_number_total             453
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3049.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'F -4c 2 3'
_cod_database_code               2216109
_cod_database_fobs_code          2216109