Aromatic Amine Electrochemical Sensor based on Co-MOF: Hydrogen Bond Induced Specific Response
Wu, Xiaoqin; Yang, Ze-yu; Sang, Xiao-jie; Tian, Xinxin; Wei, Xuehong; Dalton Transactions  (2022) –; doi:10.1039/D2DT02049A

data_7711493
_publ_section_title
;
 Aromatic Amine Electrochemical Sensor based on Co-MOF: Hydrogen Bond
 Induced Specific Response
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02049A
_journal_year                    2022
_chemical_formula_moiety         'C22 H16 Cu2 N2 O10 S2'
_chemical_formula_sum            'C22 H14 Cu2 N2 O10 S2'
_chemical_formula_weight         657.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2021-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-24 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                84.2880(10)
_cell_angle_beta                 87.7790(10)
_cell_angle_gamma                86.1610(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1342(4)
_cell_length_b                   11.1512(4)
_cell_length_c                   15.5072(6)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.93
_cell_volume                     1910.51(12)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      301.35
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22961
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.934
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0591 before and 0.0474 after correction.
The Ratio of minimum to maximum transmission is 0.9028.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0825P)^2^+4.6396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5839
_reflns_number_total             6719
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02049a2.cif
_cod_data_source_block           mo_170616b_0m
_cod_database_code               7711493
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details   SADABS
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O2(H2A), O8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C0BA(H0BA), C2BA(H2BA), C9AA(H9AA), C7AA(H7AA), C0AA(H0AA), C4AA(H4AA),
 C5AA(H5AA), C6AA(H6AA), C7(H7), C9(H9), C10(H10), N7AA(H)
;
_olex2_submission_special_instructions 'No special instructions were received'