Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT
Lubomir Smrcok; Armel Le Bail; Miroslav Boca; Personal communication to COD  (2016) –; doi:

data_3500045
_publ_requested_journal          'Inorganic Chemistry'
_publ_section_abstract
;
At least 7 polymorphs in the range 273-763K
;
_publ_section_title
;
 Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2016
_chemical_formula_moiety         'F6 Zr, 2(K)'
_chemical_formula_sum            'F6 K2 Zr'
_chemical_formula_weight         283.42
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   6.33605(2)
_cell_length_b                   6.33605(2)
_cell_length_c                   9.29458(5)
_cell_measurement_temperature    473
_cell_special_details            ' ?'
_cell_volume                     373.136(3)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  FULLPROF
_computing_structure_solution    ESPOIR
_diffrn_ambient_temperature      473
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.826946
_exptl_absorpt_coefficient_mu    3.943
_exptl_crystal_density_diffrn    2.523
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             264
_exptl_special_details           ' ?'
_pd_calibration_special_details  ' ?'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.002000
_pd_meas_2theta_range_max        70.00000
_pd_meas_2theta_range_min        4.00000
_pd_meas_number_of_points        33001
_pd_proc_2theta_range_inc        0.002000
_pd_proc_2theta_range_max        59.0008
_pd_proc_2theta_range_min        4.0008
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        7.7327
_pd_proc_ls_prof_wR_expected     4.5952
_pd_proc_ls_prof_wR_factor       10.5395
_pd_proc_ls_special_details      ' ?'
_pd_proc_wavelength              0.826946
_refine_ls_goodness_of_fit_all   2.293
_refine_ls_number_parameters     69
_refine_ls_number_reflns         232
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.1020
_refine_ls_shift/su_max          0.03
_refine_special_details          ' ?'
_cod_data_source_file            K2ZrF6-form-V-473K.cif
_cod_data_source_block           form-V-473K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               3500045
_pd_proc_ls_prof_cr_factor       17.8167
_pd_proc_ls_prof_cwr_factor      17.9802
_pd_proc_ls_prof_cwr_expected    7.8394
_pd_proc_ls_prof_chi2            5.2605
_pd_proc_ls_prof_echi2           5.7426