Enhancement of Intrinsic Proton Conductivity and Aniline Sensitivity by Introducing Dye Molecules into the MOF Channel.
Liu, Lizhen; Yao, Zizhu; Ye, Yingxiang; Liu, Chulong; Lin, Quanjie; Chen, Shimin; Xiang, Shengchang; Zhang, Zhangjing; ACS applied materials & interfaces 11 (2019) 16490–16495; doi:10.1021/acsami.8b22327

data_4514568
_publ_section_title
;
 Enhancement of Intrinsic Proton Conductivity and Aniline Sensitivity by
 Introducing Dye Molecules into the MOF Channel.
;
_journal_issue                   18
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              16490
_journal_page_last               16495
_journal_paper_doi               10.1021/acsami.8b22327
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C11 H6 In0.5 N0.5 O2.67'
_chemical_formula_sum            'C11 H6 In0.5 N0.5 O2.67'
_chemical_formula_weight         245.24
_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   36.2108(3)
_cell_length_b                   36.2108(3)
_cell_length_c                   36.2108(3)
_cell_measurement_reflns_used    25494
_cell_measurement_temperature    99.96(12)
_cell_measurement_theta_max      73.5570
_cell_measurement_theta_min      3.8220
_cell_volume                     47480.4(7)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      99.96(12)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            129982
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.020
_diffrn_reflns_theta_min         3.452
_exptl_absorpt_coefficient_mu    2.466
_exptl_crystal_colour            'clear pinkish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.412
_exptl_crystal_description       cube
_exptl_crystal_F_000             5824
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.580
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         7401
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0963
_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^)+(0.1639P)^2^+67.3142P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2531
_refine_ls_wR_factor_ref         0.2932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4895
_reflns_number_total             7401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b22327_si_003.cif
_cod_data_source_block           dye-FJU-10
_cod_original_cell_volume        47480.5(10)
_cod_original_formula_sum        'C11 H6 In0.50 N0.50 O2.67'
_cod_database_code               4514568
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.952
_shelx_estimated_absorpt_t_min   0.952
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C12-C11
 1.39 with sigma of 0.02
3. Rigid bond restraints
 In1, O2, O1W, O3, H1WB, H1WA, C1, O4, C2, C4, C3, C5, H4, H3, C6, H5, C7, H6,
 C8, N1, C9, H9, C10, C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C2 \\sim O2 \\sim O3 \\sim O1W \\sim O4 \\sim C1 \\sim C4 \\sim C3 \\sim C5
\\sim C6 \\sim C7 \\sim C8 \\sim N1 \\sim C9 \\sim C10 \\sim C11 \\sim C12:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C1 \\sim O2 \\sim O3 \\sim O1W \\sim O4 \\sim C2 \\sim C4 \\sim C3 \\sim C5
\\sim C6 \\sim C7 \\sim C8 \\sim N1 \\sim C9 \\sim C10 \\sim C11 \\sim C12:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
In1 \\sim O2 \\sim O1W \\sim O3 \\sim H1WB \\sim H1WA \\sim C1 \\sim O4 \\sim
C2 \\sim C4 \\sim C3 \\sim C5 \\sim H4 \\sim H3 \\sim C6 \\sim H5 \\sim C7
\\sim H6 \\sim C8 \\sim N1 \\sim C9 \\sim H9 \\sim C10 \\sim C11 \\sim C12:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5)
6.a Rotating group:
 O1W(H1WA,H1WB)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C6(H6), C9(H9)
6.c Fitted hexagon refined as free rotating group:
 C5(C4,C2,C3,C6,C7)
;
_shelx_res_checksum              99544
_shelx_hkl_checksum              81599
_shelx_fab_checksum              20325
_olex2_submission_special_instructions 'No special instructions were received'