Enhanced Proton Conductivity by Aliovalent Substitution of Cadmium for Indium in Dimethylaminium-Templated Metal Anilicates.
Gao, Hui; He, Yan-Bin; Hou, Juan-Juan; Zhai, Quan-Guo; Zhang, Xian-Ming; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c13125

data_4517992
_publ_section_title
;
 Enhanced Proton Conductivity by Aliovalent Substitution of Cadmium for
 Indium in Dimethylaminium-Templated Metal Anilicates.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c13125
_journal_year                    2020
_chemical_formula_sum            'C24 H31 In N2 O16'
_chemical_formula_weight         718.33
_space_group_crystal_system      tetragonal
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_space_group_name_Hall           '-I 4ad'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   26.4892(5)
_cell_measurement_reflns_used    3410
_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      6.6190
_cell_volume                     2633.53(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
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_diffrn_reflns_theta_max         72.103
_diffrn_reflns_theta_min         6.685
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    7.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.230
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_exptl_crystal_size_min          0.150
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_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1297
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0845P)^2^+10.0773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1225
_reflns_number_total             1297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c13125_si_003.cif
_cod_data_source_block           exp_1109_a
_cod_original_cell_volume        2633.53(7)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4517992
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.262
_shelx_estimated_absorpt_t_max   0.382
_shelx_res_checksum              37060
_shelx_hkl_checksum              99720