A dual-functional MOF for high proton conduction and sensitive detection of ascorbic acid.
Zhou, Shu-Fang; Hao, Biao-Biao; Lin, Tian; Zhang, Chen-Xi; Wang, Qing-Lun; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14490–14496; doi:10.1039/d0dt02834g

data_7705493
_publ_section_title
;
 A dual-functional MOF for high proton conduction and sensitive detection
 of ascorbic acid.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14490
_journal_page_last               14496
_journal_paper_doi               10.1039/d0dt02834g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '0.5(C94 H70 Eu4 N8 O40), 3(H2 O)'
_chemical_formula_sum            'C47 H41 Eu2 N4 O23'
_chemical_formula_weight         1333.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-05-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-04-09 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.057(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.1205(6)
_cell_length_b                   10.7089(7)
_cell_length_c                   15.3715(10)
_cell_measurement_reflns_used    3880
_cell_measurement_temperature    155(40)
_cell_measurement_theta_max      27.7830
_cell_measurement_theta_min      3.2950
_cell_volume                     2479.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      155(40)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega    9.00   36.00   1.0000    2.2100
omega____ theta____ kappa____ phi______ frames
    -       18.6271   57.0000   60.0000 27

  2 omega  -10.00   85.00   1.0000    2.2100
omega____ theta____ kappa____ phi______ frames
    -       18.6271   77.0000 -180.0000 95

  3 omega  -49.00   48.00   1.0000    2.2100
omega____ theta____ kappa____ phi______ frames
    -       18.6271  -77.0000   60.0000 97

  4 omega    6.00   33.00   1.0000    2.2100
omega____ theta____ kappa____ phi______ frames
    -       18.6271   77.0000  -90.0000 27

  5 omega   22.00   60.00   1.0000    2.2100
omega____ theta____ kappa____ phi______ frames
    -       18.6271  -99.0000  -30.0000 38

  6 omega  -13.00   91.00   1.0000    2.2100
omega____ theta____ kappa____ phi______ frames
    -       18.6271   19.0000    0.0000 104
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0364862000
_diffrn_orient_matrix_UB_12      -0.0258062000
_diffrn_orient_matrix_UB_13      0.0261062000
_diffrn_orient_matrix_UB_21      -0.0132450000
_diffrn_orient_matrix_UB_22      -0.0607130000
_diffrn_orient_matrix_UB_23      -0.0142466000
_diffrn_orient_matrix_UB_31      0.0265888000
_diffrn_orient_matrix_UB_32      0.0053504000
_diffrn_orient_matrix_UB_33      -0.0356209000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_unetI/netI     0.1097
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15750
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.089
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_F_000             1322
_refine_diff_density_max         2.533
_refine_diff_density_min         -4.986
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4361
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0648
_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^)+(0.0855P)^2^+3.6876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3151
_reflns_number_total             4361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02834g2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7705493.cif.'
_cod_database_code               7705493
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Eu Cl C N O'
_chemical_oxdiff_usercomment     TBU-23XIUJIAJI
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Rigid bond restraints
 C5, C14
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C14 \\sim N4 \\sim C39 \\sim C5 \\sim O51: within 3.8A with sigma of 0.005 and
sigma for terminal atoms of 0.005
Uanis(O22) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C0AA) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C3AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq,
Uanis(C3AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq,
Uanis(C3AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq,
Uanis(C3AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq,
Uanis(C3AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq,
Uanis(C3AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq,
Uanis(C3AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.005
Uanis(C23) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of
0.0005
4. Others
 Fixed Sof: C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) O1AA(0.5) H1AB(0.5) H1AC(0.5)
5.a Riding coordinates:
 O28(H28), O44(H44A,H44B), O1AA(H1AB,H1AC)
5.b Free rotating group:
 O0AA(H0AA,H0AB)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C33(H33), C36(H36), C1AA(H1AA), C17(H17), C22(H22), C39(H39),
 C54(H54), C55(H55), C3AA(H3AA)
5.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C14(H14A,H14B,H14C)
;
_shelx_res_checksum              55721
_shelx_fab_checksum              32924
_olex2_submission_special_instructions 'No special instructions were received'