Relaxor-like and switchable dielectric behavior in a rare noncentrosymmetric 3D iodoargentate hybrid
Yu, Shan-Shan; Liu, Shao-Xian; Zhu, Yi-Xiao; Duan, Hai-Bao; Zhang, H.; RSC Advances 7 (2017) 56153–; doi:10.1039/C7RA11033B

data_7229709
_publ_section_title
;
 Relaxor-like and switchable dielectric behavior in a rare
 noncentrosymmetric 3D iodoargentate hybrid
;
_journal_issue                   89
_journal_name_full               'RSC Advances'
_journal_page_first              56153
_journal_paper_doi               10.1039/C7RA11033B
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C6 H24 Ag2 Cd I4 N6'
_chemical_formula_weight         1016.05
_space_group_crystal_system      hexagonal
_space_group_IT_number           182
_space_group_name_Hall           'P 6c 2c'
_space_group_name_H-M_alt        'P 63 2 2'
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-02 deposited with the CCDC.
2017-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
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_cell_length_c                   14.504(5)
_cell_measurement_reflns_used    6580
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9755
_cell_measurement_theta_min      2.5523
_cell_volume                     1075.0(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6875
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.347
_diffrn_reflns_theta_min         2.542
_exptl_absorpt_coefficient_mu    8.525
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.139
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_refine_diff_density_max         2.246
_refine_diff_density_min         -2.588
_refine_diff_density_rms         0.413
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(13)
_refine_ls_extinction_coef       0.195(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   1.228
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         1002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0613P)^2^+1.1706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.553
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                946
_reflns_number_total             1002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra11033b2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1075.0(5)
_cod_database_code               7229709
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              13414