Sequential Ag<sup>+</sup>/biothiol and synchronous Ag<sup>+</sup>/Hg<sup>2+</sup> biosensing with zwitterionic Cu<sup>2+</sup>-based metal-organic frameworks.
Huang, Nai-Han; Liu, Yan; Li, Rong-Tian; Chen, Jing; Hu, Pei-Pei; Young, David J.; Chen, Jin-Xiang; Zhang, Wen-Hua; The Analyst 145 (2020) 2779–2788; doi:10.1039/d0an00002g

data_1557734
_publ_section_title
;
 Sequential Ag<sup>+</sup>/biothiol and synchronous
 Ag<sup>+</sup>/Hg<sup>2+</sup> biosensing with zwitterionic
 Cu<sup>2+</sup>-based metal-organic frameworks.
;
_journal_issue                   7
_journal_name_full               'The Analyst'
_journal_page_first              2779
_journal_page_last               2788
_journal_paper_doi               10.1039/d0an00002g
_journal_volume                  145
_journal_year                    2020
_chemical_formula_moiety         'C96 H68 Cu4 N12 O18 S2'
_chemical_formula_sum            'C96 H68 Cu4 N12 O18 S2'
_chemical_formula_weight         1995.90
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-09-10 # Formatted by publCIF
;
_cell_angle_alpha                66.251(2)
_cell_angle_beta                 88.427(2)
_cell_angle_gamma                82.262(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3364(11)
_cell_length_b                   22.492(2)
_cell_length_c                   24.752(2)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      2.50
_cell_volume                     5721.7(9)
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            79117
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         0.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.9069
_exptl_absorpt_correction_T_min  0.7432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blue
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.006
_refine_diff_density_min         -4.933
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         23033
_refine_ls_number_restraints     1038
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1733
_refine_ls_R_factor_gt           0.1252
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1800P)^2^+40.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3449
_refine_ls_wR_factor_ref         0.3723
_reflns_number_gt                12964
_reflns_number_total             23033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0an00002g2.cif
_cod_data_source_block           MOF2
_cod_original_cell_volume        5721.8(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1557734