Rubidium potassium hexafluoridozirconate(IV) bis(hydrogen fluoride), Rb~2{-~<i>x</i>}K~<i>x~</i>ZrF~6~·2HF (<i>x</i> = 0.4171)
Gerasimenko, A. V.; Didenko, N. A.; Kavun, V. Ya.; Acta Crystallographica Section E 63 (2007) i198–i198; doi:10.1107/S1600536807058278

data_2216433
_publ_section_title
;
 Rubidium potassium hexafluoridozirconate(IV) bis(hydrogen fluoride),
 Rb~2{-~<i>x</i>}K~<i>x~</i>ZrF~6~&#x00B7;2HF (<i>x</i> = 0.4171)
;
_journal_coeditor_code           FI2047
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i198
_journal_page_last               i198
_journal_paper_doi               10.1107/S1600536807058278
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Rb1.58 K0.42 Zr F6, 2H F'
_chemical_formula_moiety         'Rb1.5829 K0.4171 Zr F6, 2HF'
_chemical_formula_sum            'F8 H2 K0.4191 Rb1.5829 Zr'
_chemical_formula_weight         396.84
_chemical_name_systematic
;
Rubidium potassium hexafluoridozirconate(IV) bis(hydrogen fluoride)
;
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.413(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2427(5)
_cell_length_b                   11.7111(8)
_cell_length_c                   9.0742(6)
_cell_measurement_reflns_used    1764
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.327
_cell_measurement_theta_min      2.812
_cell_volume                     769.65(9)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART  (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXTL (Bruker, 1998)'
_computing_structure_solution    'SHELXTL (Bruker, 1998)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'omega scans'
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6082
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         31.49
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    11.681
_exptl_absorpt_correction_T_max  0.44421
_exptl_absorpt_correction_T_min  0.17617
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(SADABS and XPREP; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.623
_refine_ls_extinction_coef       0.0034(3)
_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   1.063
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2437
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0216P)^2^+0.8571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                2223
_reflns_number_total             2437
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2047.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'F8 H2  K0.4191 Rb1.5829 Zr1'
_cod_database_code               2216433
_cod_database_fobs_code          2216433