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_4517763
_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           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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
_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     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
_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:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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_database_code               4517763
_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