Polyamine receptors containing anthracene as fluorescent probes for ketoprofen in H<sub>2</sub>O/EtOH solution.
Romano, Giammarco Maria; Mummolo, Liviana; Savastano, Matteo; Paoli, Paola; Rossi, Patrizia; Prodi, Luca; Bencini, Andrea; Chemical communications (Cambridge, England) 58 (2022) 7022–7025; doi:10.1039/d2cc01107g

data_7130317
_publ_section_title
;
 Polyamine receptors containing anthracene as fluorescent probes for
 ketoprofen in H<sub>2</sub>O/EtOH solution.
;
_journal_issue                   50
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7022
_journal_page_last               7025
_journal_paper_doi               10.1039/d2cc01107g
_journal_volume                  58
_journal_year                    2022
_chemical_formula_sum            'C69.5 H72.25 N3 O9.5'
_chemical_formula_weight         1101.55
_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_block_doi                 10.5517/ccdc.csd.cc291b8z
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-26 deposited with the CCDC.	2022-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                101.4000(10)
_cell_angle_beta                 99.0060(10)
_cell_angle_gamma                101.8580(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1823(3)
_cell_length_b                   13.0452(4)
_cell_length_c                   19.3857(5)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.40
_cell_measurement_theta_min      3.56
_cell_volume                     2892.47(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            86439
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.396
_diffrn_reflns_theta_min         2.376
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2; sheldrick (2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         11351
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+2.6399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9916
_reflns_number_total             11351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc01107g2.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C69.50 H72.25 N3 O9.50'
_cod_database_code               7130317
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.775
_shelx_estimated_absorpt_t_max   0.878
_shelx_res_checksum              85623