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_3500048
_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           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   10.30844(7)
_cell_length_b                   6.02909(3)
_cell_length_c                   23.80175(14)
_cell_measurement_temperature    768
_cell_volume                     1479.291(15)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  FULLPROF
_computing_structure_solution    ESPOIR
_diffrn_ambient_temperature      768
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.826946
_exptl_absorpt_coefficient_mu    3.978
_exptl_crystal_density_diffrn    2.545
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1056
_exptl_special_details
; 
Beamline I11
;
_pd_calibration_special_details  ' ?'
_pd_char_colour                  white
_pd_instr_location
; 
Diamond Light Source, Didcot, UK
;
_pd_meas_2theta_range_inc        0.001000
_pd_meas_2theta_range_max        50.00000
_pd_meas_2theta_range_min        1.50000
_pd_meas_number_of_points        48501
_pd_proc_2theta_range_inc        0.001000
_pd_proc_2theta_range_max        50.0003
_pd_proc_2theta_range_min        1.5003
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.7245
_pd_proc_ls_prof_wR_expected     6.3572
_pd_proc_ls_prof_wR_factor       9.6889
_pd_proc_ls_special_details      ' ?'
_pd_proc_wavelength              0.826946
_refine_ls_goodness_of_fit_all   1.524
_refine_ls_number_parameters     117
_refine_ls_number_reflns         952
_refine_ls_number_restraints     18
_refine_ls_R_I_factor            13.3758
_refine_ls_shift/su_max          0.03
_refine_special_details          ' ?'
_cod_data_source_file            K2ZrF6-form-VII-768K.cif
_cod_data_source_block           K2ZrF6-form-VII-768K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_database_code               3500048
_pd_proc_ls_prof_cr_factor       25.0225
_pd_proc_ls_prof_cwr_factor      22.9284
_pd_proc_ls_prof_cwr_expected    15.0442
_pd_proc_ls_prof_chi2            2.3228
_pd_proc_ls_prof_echi2           2.8663