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_4349540
_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)
;
_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         'C6 Co K0.77 N6 Rb0.23, 2(C H6 N)'
_chemical_formula_sum            'C8 H12 Co K0.77 N8 Rb0.23'
_chemical_formula_weight         328.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_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                 108.65(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.698(3)
_cell_length_b                   7.8637(16)
_cell_length_c                   13.681(3)
_cell_measurement_reflns_used    1589
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.532
_cell_measurement_theta_min      0.491
_cell_volume                     1396.3(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.0540
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4749
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.029
_exptl_absorpt_coefficient_mu    2.251
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664.6
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.0251(12)
_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   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0360P)^2^+0.5597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1450
_reflns_number_total             1589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qi00347h2.cif
_cod_data_source_block           1-298K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4349540
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              43330
_shelx_hkl_checksum              98093