Efficient fluorescent recognition of ATP/GTP by a water-soluble bisquinolinium pyridine-2,6-dicarboxamide compound. Crystal structures, spectroscopic studies and interaction mode with DNA
Viviano-Posadas, Alejandro O.; Romero-Mendoza, Ulises; Bazany-Rodríguez, Iván J.; Velázquez-Castillo, Rocío V.; Martínez-Otero, Diego; Bautista-Renedo, Joanatan M.; González-Rivas, Nelly; Galindo-Murillo, Rodrigo; Salomón-Flores, María K.; Dorazco-González, Alejandro; RSC Advances 12 (2022) 27826–27838; doi:10.1039/D2RA05040D

data_7245591
_publ_section_title
;
 Efficient fluorescent recognition of ATP/GTP by a water-soluble
 bisquinolinium pyridine-2,6-dicarboxamide compound. Crystal structures,
 spectroscopic studies and interaction mode with DNA
;
_journal_issue                   43
_journal_name_full               'RSC Advances'
_journal_page_first              27826
_journal_page_last               27838
_journal_paper_doi               10.1039/D2RA05040D
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C20 H19 N2 O3, C F3 O3 S'
_chemical_formula_sum            'C21 H19 F3 N2 O6 S'
_chemical_formula_weight         484.44
_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   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-10-29 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.2292(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3162(2)
_cell_length_b                   15.1106(4)
_cell_length_c                   15.1042(4)
_cell_measurement_reflns_used    6833
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      4.14
_cell_volume                     2122.89(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16120
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.296
_diffrn_reflns_theta_min         4.142
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    1.985
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1, Sheldrick'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.052
_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     302
_refine_ls_number_reflns         3834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0584P)^2^+1.4287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3369
_reflns_number_total             3834
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra05040d2.cif
_cod_data_source_block           cu_166dga13_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245591
_shelx_estimated_absorpt_t_min   0.598
_shelx_estimated_absorpt_t_max   0.925
_shelxl_version_number           2013-3
_shelx_res_checksum              78246