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_3500046
_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           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            16
_cell_length_a                   6.37122(8)
_cell_length_b                   20.5603(3)
_cell_length_c                   19.6642(3)
_cell_measurement_temperature    327
_cell_volume                     2575.90(6)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  FULLPROF
_computing_structure_solution    ESPOIR
_diffrn_ambient_temperature      327
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82711
_exptl_absorpt_coefficient_mu    4.572
_exptl_crystal_density_diffrn    2.923
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2112
_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        0.004
_pd_meas_2theta_range_max        60.00
_pd_meas_2theta_range_min        2.084
_pd_meas_number_of_points        14480
_pd_proc_2theta_range_inc        0.004
_pd_proc_2theta_range_max        60.0000
_pd_proc_2theta_range_min        2.0999
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.9931
_pd_proc_ls_prof_wR_expected     1.2615
_pd_proc_ls_prof_wR_factor       4.3488
_pd_proc_ls_special_details      ' ?'
_pd_proc_wavelength              0.827110
_refine_ls_goodness_of_fit_all   3.447
_refine_ls_number_parameters     183
_refine_ls_number_reflns         4085
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.0290
_refine_ls_shift/su_max          0.03
_refine_special_details          ' ?'
_cod_data_source_file            K2ZrF6-form-VI-327K.cif
_cod_data_source_block           K2ZrF6-form-VI-327K
_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               3500046
_pd_proc_ls_prof_cr_factor       14.8546
_pd_proc_ls_prof_cwr_factor      13.7194
_pd_proc_ls_prof_cwr_expected    3.9796
_pd_proc_ls_prof_chi2            11.8845
_pd_proc_ls_prof_echi2           12.3535