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_4517993
_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 H32 Cd N2 O16'
_chemical_formula_weight         716.91
_space_group_crystal_system      tetragonal
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_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   9.34920(10)
_cell_length_c                   28.4254(6)
_cell_measurement_reflns_used    6459
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      4.98
_cell_volume                     2484.59(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -34
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         68.211
_diffrn_reflns_theta_min         6.228
_exptl_absorpt_coefficient_mu    7.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
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_exptl_transmission_factor_min   0.6068
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     62
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_refine_ls_R_factor_all          0.0383
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_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^)+(0.0420P)^2^+11.1250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1075
_reflns_number_total             1139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c13125_si_002.cif
_cod_data_source_block           1_a
_cod_original_cell_volume        2484.59(7)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4517993
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.276
_shelx_estimated_absorpt_t_max   0.452
_shelx_res_checksum              55373
_shelx_hkl_checksum              70756