Calix[n]triazolium based Turn-On Fluorescent Sensing Ensemble for Selective Adenosine Monophosphate (AMP) Detection
Cho, Jihee; Shin, Jinwoo; Kang, Minjung; Verwilst, Peter; Lim, Changhyun; Yoo, Hanbin; Kim, Jeung Gon; Zhang, Xingcai; Hong, Chang Seop; Kim, Jong Seung; Kim, Sanghee; Chemical Communications  (2021) –; doi:10.1039/D1CC04950J

data_7129178
_publ_section_title
;
 Calix[n]triazolium based Turn-On Fluorescent Sensing Ensemble for
 Selective Adenosine Monophosphate (AMP) Detection
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC04950J
_journal_year                    2021
_chemical_formula_moiety         'C16 H24 N12, 4(B F4)'
_chemical_formula_sum            'C16 H24 B4 F16 N12'
_chemical_formula_weight         731.71
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.55(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.501(2)
_cell_length_b                   10.032(2)
_cell_length_c                   13.491(3)
_cell_measurement_reflns_used    15747
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     1362.3(5)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.773
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.903
_diffrn_reflns_Laue_measured_fraction_max 0.773
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11442
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.773
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.512
_diffrn_reflns_theta_min         2.531
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0729
_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^)+(0.1270P)^2^+0.7188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2099
_refine_ls_wR_factor_ref         0.2119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4101
_reflns_number_total             4329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04950j2.cif
_cod_data_source_block           Calix[4]triazolume_BF4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129178
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              47234