Antibiotic-triggered reversible luminescence switching in amine-grafted mixed-linker MOF: exceptional turn-on and ultrafast nanomolar detection of sulfadiazine and adenosine monophosphate with molecular keypad lock functionality
Goswami, Ranadip; Mandal, Shyama Charan; Seal, Nilanjan; Pathak, Biswarup; Neogi, Subhadip; Journal of Materials Chemistry A 7 (2019) 19471–; doi:10.1039/C9TA06632B

data_7237683
_publ_section_title
;
 Antibiotic-triggered reversible luminescence switching in amine-grafted
 mixed-linker MOF: exceptional turn-on and ultrafast nanomolar detection
 of sulfadiazine and adenosine monophosphate with molecular keypad lock
 functionality
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              19471
_journal_paper_doi               10.1039/C9TA06632B
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C40 H26 N10 O8 Zn2, C3 H6 N O, 3(C3 H7 N O)'
_chemical_formula_sum            'C52 H54 N14 O12 Zn2'
_chemical_formula_weight         1197.83
_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             2019-04-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-12 deposited with the CCDC.	2019-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                69.483(2)
_cell_angle_beta                 71.932(2)
_cell_angle_gamma                74.038(2)
_cell_formula_units_Z            2
_cell_length_a                   13.657(2)
_cell_length_b                   15.099(3)
_cell_length_c                   17.129(3)
_cell_measurement_reflns_used    6384
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.36
_cell_volume                     3089.6(9)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24010
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.126
_diffrn_reflns_theta_min         1.307
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       'block shaped'
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.118
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         13053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1208P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9411
_reflns_number_total             13053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ta06632b2.cif
_cod_data_source_block           CSMCRI2
_cod_database_code               7237683
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.920
_shelx_estimated_absorpt_t_min   0.729
_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
2.a Aromatic/amide H refined with riding coordinates:
 C58(H58), C53(H53), C54(H54), C48(H48), C12(H12), C27(H27), C45(H45),
 C37(H37), C7(H7), C1(H1), C40(H40), C55(H55), C11(H11), C21(H21), C22(H22),
 C23(H23), C25(H25), C30(H30), C36(H36), C39(H39), C41(H41), C50(H50), C56(H56),
  C57(H57), C67(H67), C70(H70), C83(H83)
2.b Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C79(H79A,H79B,
 H79C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C)
;
_shelx_res_checksum              27452
_shelx_fab_checksum              27747
_olex2_submission_special_instructions 'No special instructions were received'