A Highly Proton-Conductive 3D Ionic Cadmium-Organic Framework for Ammonia and Amines Impedance Sensing.
Liu, Ruilan; Liu, Yaru; Yu, Shihang; Yang, Chenglin; Li, Zifeng; Li, Gang; ACS applied materials & interfaces 11 (2019) 1713–1722; doi:10.1021/acsami.8b18891

data_4515447
_publ_section_title
;
 A Highly Proton-Conductive 3D Ionic Cadmium-Organic Framework for Ammonia
 and Amines Impedance Sensing.
;
_journal_issue                   1
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              1713
_journal_page_last               1722
_journal_paper_doi               10.1021/acsami.8b18891
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         '0.13(C48 H24 Cd8 N16 Na8 O32)'
_chemical_formula_sum            'C6 H3 Cd N2 Na O4'
_chemical_formula_weight         302.49
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_space_group_name_Hall           '-P 4ac 2a'
_space_group_name_H-M_alt        'P 42/n m c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-02
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.3087(8)
_cell_length_b                   16.3087(8)
_cell_length_c                   6.4947(3)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.506
_cell_measurement_theta_min      3.377
_cell_volume                     1727.42(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            34262
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         3.376
_exptl_absorpt_coefficient_mu    2.564
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0815 before and 0.0466 after correction. The Ratio of minimum to maximum transmission is 0.8219. The \l/2 correction factor is Not present.'
_exptl_crystal_density_diffrn    2.326
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_refine_diff_density_max         1.664
_refine_diff_density_min         -2.566
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0437P)^2^+20.9434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                901
_reflns_number_total             1060
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b18891_si_002.cif
_cod_data_source_block           mo_180531b_0m
_cod_original_cell_volume        1727.42(19)
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               4515447
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H4A(0.5) H4B(0.5) H4C(0.5)
3.a Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_shelx_res_checksum              23353
_shelx_hkl_checksum              38439
_olex2_submission_special_instructions 'No special instructions were received'