Polymorphism of K2ZrF6
Lubomir Smrcok; Armel Le Bail; Miroslav Boca; Aydar Rakhmatullin; Crystal Growth & Design 20 (2020) 3867–3881; doi:10.1021/acs.cgd.0c00166

data_4517759
_publ_section_title
;
 Polymorphism of K2ZrF6
;
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3867
_journal_page_last               3881
_journal_paper_doi               10.1021/acs.cgd.0c00166
_journal_volume                  20
_journal_year                    2020
_chemical_formula_moiety         'F6 Zr, 2(K)'
_chemical_formula_sum            'F6 K2 Zr'
_chemical_formula_weight         283.42
_chemical_name_common
;
K2ZrF6
;
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.15641(3)
_cell_length_b                   9.15641(3)
_cell_length_c                   9.15641(3)
_cell_measurement_temperature    768
_cell_volume                     767.672(4)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  FULLPROF
_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    3.833
_exptl_crystal_density_diffrn    2.452
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             528
_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_wavelength              0.826946
_refine_ls_goodness_of_fit_all   1.524
_refine_ls_number_parameters     8
_refine_ls_number_reflns         39
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.1396
_refine_ls_shift/su_max          0.03
_cod_data_source_file            K2ZrF6-form-III-768K.cif
_cod_data_source_block           K2ZrF6-form-III-768K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        767.672(8)
_cod_database_code               4517759
_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