Tuning dielectric transitions by B′-site mixing in hybrid double perovskite crystals (CH3NH3)2[K1−xRbxCo(CN)6] (x = 0.23‒0.62)
Shi, Chao; Han, Xiang-Bin; Wang, Ya; Zhang, Wen; Inorganic Chemistry Frontiers 3 (2016) 1604–; doi:10.1039/C6QI00347H

data_4349545
_publ_section_title
;
 Tuning dielectric transitions by B&#x2032;-site mixing in hybrid double
 perovskite crystals (CH3NH3)2[K1&#x2212;xRbxCo(CN)6] (x = 0.23--0.62)
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_journal_issue                   12
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1604
_journal_paper_doi               10.1039/C6QI00347H
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         'C12 Co2 N12, C4 N4, 0.46(Rb), 1.54(K)'
_chemical_formula_sum            'C16 Co2 K1.54 N16 Rb0.46'
_chemical_formula_weight         633.69
_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'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-24 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.466(5)
_cell_length_b                   11.466(5)
_cell_length_c                   11.466(5)
_cell_measurement_reflns_used    121
_cell_measurement_temperature    460(2)
_cell_measurement_theta_max      0.558
_cell_measurement_theta_min      0.519
_cell_volume                     1507.4(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      460(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4020
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.301
_diffrn_reflns_theta_min         3.077
_exptl_absorpt_coefficient_mu    2.083
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_correction_T_min  0.519
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616.5
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.32(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         121
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0929
_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^)+(0.1831P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2398
_refine_ls_wR_factor_ref         0.2396
_reflns_Friedel_coverage         0.000
_reflns_number_gt                117
_reflns_number_total             121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qi00347h2.cif
_cod_data_source_block           1-460K
_cod_original_cell_volume        1507(2)
_cod_database_code               4349545
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              34744
_shelx_hkl_checksum              99306