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_4514567
_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 H7 In0.5 N0.5 O2.67'
_chemical_formula_weight         246.25
_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             2018-08-26
_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                   36.5584(3)
_cell_length_b                   36.5584(3)
_cell_length_c                   36.5584(3)
_cell_measurement_reflns_used    7072
_cell_measurement_temperature    292.98(10)
_cell_measurement_theta_max      73.5800
_cell_measurement_theta_min      3.7850
_cell_volume                     48860.9(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -74.00    8.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4499   77.0000 -180.0000 82

  2 omega  147.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   77.0000 -180.0000 31

  3 omega   74.00  139.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   77.0000  -60.0000 65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0271796000
_diffrn_orient_matrix_UB_12      -0.0313730000
_diffrn_orient_matrix_UB_13      0.0073168000
_diffrn_orient_matrix_UB_21      -0.0291247000
_diffrn_orient_matrix_UB_22      -0.0198004000
_diffrn_orient_matrix_UB_23      0.0231503000
_diffrn_orient_matrix_UB_31      -0.0137758000
_diffrn_orient_matrix_UB_32      -0.0200339000
_diffrn_orient_matrix_UB_33      -0.0344003000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47482
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.054
_diffrn_reflns_theta_min         3.419
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    0.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             5872
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         7658
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0829P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4933
_reflns_number_total             7658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b22327_si_002.cif
_cod_data_source_block           FJU-10
_cod_original_cell_volume        48860.8(13)
_cod_original_formula_sum        'C11 H7 In0.50 N0.50 O2.67'
_cod_database_code               4514567
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C1 H1 O1 N1 IN1'
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Uiso/Uaniso restraints and constraints
C12: within 1.7A with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5)
4.a Rotating group:
 O1W(H1WA,H1WB)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C4(H4), C6(H6), C5(H5)
;
_shelx_res_checksum              91000
_shelx_hkl_checksum              91729
_shelx_fab_checksum              77467
_olex2_submission_special_instructions 'No special instructions were received'