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_4517760
_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           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_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_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
_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_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
_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:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' 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_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4517760
_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