Structural phase transitions coupled with prominent dielectric anomalies and dielectric relaxation in [(CH<sub>3</sub>)<sub>3</sub>NH]<sub>2</sub>[KCo(CN)<sub>6</sub>] and mixed [(CH<sub>3</sub>)<sub>3</sub>NH]<sub>2</sub>[KFe<sub>x</sub>Co<sub>1-x</sub>(CN)<sub>6</sub>] double perovskite hybrids.
Rok, Magdalena; Zarychta, Bartosz; Moskwa, Marcin; Dziuk, Błażej; Medycki, Wojciech; Bator, Grażyna; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1830–1838; doi:10.1039/c9dt04703d

data_7703669
_publ_section_title
;
 Structural phase transitions coupled with prominent dielectric anomalies
 and dielectric relaxation in
 [(CH<sub>3</sub>)<sub>3</sub>NH]<sub>2</sub>[KCo(CN)<sub>6</sub>] and
 mixed
 [(CH<sub>3</sub>)<sub>3</sub>NH]<sub>2</sub>[KFe<sub>x</sub>Co<sub>1-x</sub>(CN)<sub>6</sub>]
 double perovskite hybrids.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1830
_journal_page_last               1838
_journal_paper_doi               10.1039/c9dt04703d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C3 Co K N3, 2(C3 H10 N)'
_chemical_formula_sum            'C24 H40 Co2 K2 N16'
_chemical_formula_weight         748.78
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-11-13 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0813(2)
_cell_length_b                   12.0813(2)
_cell_length_c                   12.0813(2)
_cell_measurement_reflns_used    160
_cell_measurement_temperature    360.0(1)
_cell_measurement_theta_max      29.253
_cell_measurement_theta_min      2.920
_cell_volume                     1763.36(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      360.0(1)
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '4-circle kappa geometry goniometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur System'
_diffrn_measurement_method       \w--scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0054
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3564
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.253
_diffrn_reflns_theta_min         2.920
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
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_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.57 (release 26-01-2010 CrysAlis171 .NET)
(compiled Jan 26 2010,14:36:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       irregular
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0547P)^2^+1.1072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                134
_reflns_number_total             160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04703d2.cif
_cod_data_source_block           Co_360K
_cod_original_cell_volume        1763.36(9)
_cod_database_code               7703669
_shelxl_version_number           2013-4
_shelx_res_checksum              78877