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_7245590
_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         '2(C33 H31 N5 O6), 4(C H4 O), 4(Br), 3(H2 O)'
_chemical_formula_sum            'C70 H84 Br4 N10 O19'
_chemical_formula_weight         1689.11
_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_method           SHELXL-2016/6
_audit_update_record
;
2021-10-29 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                91.9737(5)
_cell_angle_beta                 100.2535(5)
_cell_angle_gamma                92.6788(5)
_cell_formula_units_Z            1
_cell_length_a                   10.06590(10)
_cell_length_b                   11.5585(2)
_cell_length_c                   16.0001(2)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.23
_cell_volume                     1828.10(4)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            46156
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_min         1.765
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    2.279
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS-2016/2, Sheldrick'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       Prism
_exptl_crystal_F_000             866
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         8342
_refine_ls_number_restraints     375
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0248P)^2^+2.1118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7683
_reflns_number_total             8342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra05040d2.cif
_cod_data_source_block           mo_033DGA17_0m
_cod_database_code               7245590
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.600
_shelx_estimated_absorpt_t_max   0.772
_shelx_res_checksum              68030