Fluorescent anion sensing by bisquinolinium pyridine-2,6-dicarboxamide receptors in water
Dorazco-González, Alejandro; Alamo, Marcos Flores; Godoy-Alcántar, Carolina; Höpfl, Herbert; Yatsimirsky, Anatoly K.; RSC Adv. 4 (2014) 455–; doi:10.1039/C3RA44363A

data_7239274
_publ_section_title
;
 Fluorescent anion sensing by bisquinolinium pyridine-2,6-dicarboxamide
 receptors in water
;
_journal_issue                   1
_journal_name_full               'RSC Adv.'
_journal_page_first              455
_journal_paper_doi               10.1039/C3RA44363A
_journal_volume                  4
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C27 H23 N5 O2, 2(C F3 O3 S), 3(H2 O)'
_chemical_formula_sum            'C29 H29 F6 N5 O11 S2'
_chemical_formula_weight         801.71
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-08-12T17:21:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.883(8)
_cell_angle_beta                 81.522(8)
_cell_angle_gamma                87.348(7)
_cell_formula_units_Z            2
_cell_length_a                   8.9610(8)
_cell_length_b                   11.9210(10)
_cell_length_c                   16.3160(17)
_cell_measurement_reflns_used    4291
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      67.998
_cell_measurement_theta_min      3.7277
_cell_measurement_wavelength     1.5418
_cell_volume                     1713.3(3)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1005162
_diffrn_orient_matrix_UB_12      -0.1071623
_diffrn_orient_matrix_UB_13      -0.0114998
_diffrn_orient_matrix_UB_21      0.0756102
_diffrn_orient_matrix_UB_22      0.0545112
_diffrn_orient_matrix_UB_23      -0.0849244
_diffrn_orient_matrix_UB_31      0.1200881
_diffrn_orient_matrix_UB_32      0.0495243
_diffrn_orient_matrix_UB_33      0.0431597
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11533
_diffrn_reflns_theta_full        68.11
_diffrn_reflns_theta_max         68.11
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    2.307
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamina
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.3017
_exptl_crystal_size_mid          0.2454
_exptl_crystal_size_min          0.0206
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         6243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+3.4252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                4626
_reflns_number_total             6243
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ra44363a.txt
_cod_data_source_block           bq6metf
_cod_database_code               7239274