Dipotassium hexafluoridozirconate(IV) hydrogen fluoride, K~2~ZrF~6~·HF
Gerasimenko, A. V.; Didenko, N. A.; Kavun, V. Ya.; Acta Crystallographica Section E 63 (2007) i171–i171; doi:10.1107/S160053680703615X

data_2214803
_publ_section_title
;
 Dipotassium hexafluoridozirconate(IV) hydrogen fluoride,
 K~2~ZrF~6~&#x00B7;HF
;
_journal_coeditor_code           MG2031
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i171
_journal_page_last               i171
_journal_paper_doi               10.1107/S160053680703615X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'K2 Zr F6, HF'
_chemical_formula_sum            'F14 H2 K4 Zr2'
_chemical_formula_weight         606.86
_chemical_name_systematic
;
Dipotassium hexafluoridozirconate(IV) hydrogen fluoride
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_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            4
_cell_length_a                   13.3641(5)
_cell_length_b                   11.4457(4)
_cell_length_c                   8.5211(3)
_cell_measurement_reflns_used    1939
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      44.977
_cell_measurement_theta_min      3.560
_cell_volume                     1303.40(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1998b)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23595
_diffrn_reflns_theta_full        45.02
_diffrn_reflns_theta_max         45.02
_diffrn_reflns_theta_min         3.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.027
_exptl_absorpt_correction_T_max  0.53492
_exptl_absorpt_correction_T_min  0.44276
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(SADABS in XPREP; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.584
_refine_diff_density_min         -1.297
_refine_ls_extinction_coef       0.0049(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         5275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+0.8258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                4834
_reflns_number_total             5275
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg2031.cif
_cod_data_source_block           I
_cod_original_formula_sum        'F7 H1 K2 Zr1'
_cod_database_code               2214803
_cod_database_fobs_code          2214803