Proton Triggered Fluorescence Switching in Self-Exfoliated Ionic Covalent Organic Nanosheets for Applications in Selective Detection of Anions.
Singh, Harpreet; Devi, Manisha; Jena, Nityasagar; Iqbal, Mohamed Musthafa; Nailwal, Yogendra; De Sarkar, Abir; Pal, Santanu Kumar; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.9b20743

data_4517460
_publ_section_title
;
 Proton Triggered Fluorescence Switching in Self-Exfoliated Ionic Covalent
 Organic Nanosheets for Applications in Selective Detection of Anions.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.9b20743
_journal_year                    2020
_chemical_formula_moiety         'Cl, C25 H27 N6 O3, 3(C2 H6 O)'
_chemical_formula_sum            'C31 H45 Cl N6 O6'
_chemical_formula_weight         633.19
_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
_audit_creation_date             2018-12-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                97.354(4)
_cell_angle_beta                 90.322(5)
_cell_angle_gamma                94.404(4)
_cell_formula_units_Z            2
_cell_length_a                   10.6172(14)
_cell_length_b                   12.2394(16)
_cell_length_c                   12.8906(17)
_cell_measurement_reflns_used    2964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.46
_cell_volume                     1656.2(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0249
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11735
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         1.593
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0419 before and 0.0353 after correction.
The Ratio of minimum to maximum transmission is 0.9325.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       needle
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+1.9473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4221
_reflns_number_total             6031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b20743_si_002.cif
_cod_data_source_block           hs1_100k_0m_a
_cod_database_code               4517460
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.922
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C015(H01A,H01B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C9(H9), C17(H17), C11(H11), C19(H19), C1(H1), C12(H12), C20(H20),
 C14(H14), C21(H21), C3(H3A), C13(H13), C22(H22), C6(H6), C5(H5A), C4(H4)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C8(H8A,H8B,
 H8C), C28(H28A,H28B,H28C), C018(H01C,H01D,H01E)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4A), O006(H006), O5(H5B)
;
_olex2_submission_special_instructions 'No special instructions were received'