Switchable dielectric constant, structural and vibrational studies of double perovskite organic-inorganic hybrids: (azetidinium)2[KCr(CN)6] and (azetidinium)2[KFe(CN)6]
Rok, Magdalena; Moskwa, Marcin; Hetmańczyk, Joanna; Hetmańczyk, Łukasz; Bator, Grazyna; CrystEngComm  (2022) –; doi:10.1039/D2CE00270A

data_7245006
_publ_section_title
;
 Switchable dielectric constant, structural and vibrational studies of
 double perovskite organic-inorganic hybrids: (azetidinium)2[KCr(CN)6] and
 (azetidinium)2[KFe(CN)6]
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00270A
_journal_year                    2022
_chemical_formula_moiety         '(C3 H8 N 1+)2, K 1+, C6 Fe N6 3-'
_chemical_formula_sum            'C12 H16 Fe K N8'
_chemical_formula_weight         367.28
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-02-22 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.843(2)
_cell_length_b                   11.843(2)
_cell_length_c                   11.843(2)
_cell_measurement_reflns_used    884
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      28.8820
_cell_measurement_theta_min      4.8560
_cell_volume                     1661.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      240(2)
_diffrn_detector_area_resol_mean 10.3456
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1197
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.936
_diffrn_reflns_theta_min         3.441
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         143
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.3380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                139
_reflns_number_total             143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00270a3.cif
_cod_data_source_block           azeFe240t
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
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_cod_original_cell_volume        1661(2)
_cod_database_code               7245006
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.692
_shelx_estimated_absorpt_t_max   0.792
_shelx_res_checksum              8451