Polyamine receptors containing anthracene as fluorescent probes for ketoprofen in H2O/EtOH solution.
Romano, Giammarco Maria; Mummolo, Liviana; Savastano, Matteo; Paoli, Paola; Rossi, Patrizia; Prodi, Luca; Bencini, Andrea; Chemical Communications  (2022) –; doi:10.1039/D2CC01107G

data_7130123
_publ_section_title
;
 Polyamine receptors containing anthracene as fluorescent probes for
 ketoprofen in H2O/EtOH solution.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01107G
_journal_year                    2022
_chemical_formula_moiety         'C24 H12 Bi F10 N S2, 0.5(C5 H10)'
_chemical_formula_sum            'C26.5 H17 Bi F10 N S2'
_chemical_formula_weight         812.51
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc7377s
_audit_creation_method           SHELXL-97
_audit_update_record
;
2003-05-28 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                69.780(2)
_cell_angle_beta                 81.689(2)
_cell_angle_gamma                65.438(2)
_cell_formula_units_Z            4
_cell_length_a                   13.7168(18)
_cell_length_b                   13.9845(19)
_cell_length_c                   16.666(2)
_cell_measurement_reflns_used    249
_cell_measurement_temperature    173(2)
_cell_volume                     2728.4(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.642
_diffrn_measured_fraction_theta_max 0.642
_diffrn_measurement_device_type  'Siemens CCD Area Detector'
_diffrn_measurement_method       '/w scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    6.702
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
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_exptl_crystal_size_min          0.01
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_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0456
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                5482
_reflns_number_total             8065
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d2cc01107g2.cif
_cod_data_source_block           13
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

2024-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C53 H34 Bi2 F20 N2 S4'
_cod_original_formula_weight         1625.02
_cod_original_formula_moiety         '2(C24 H12 Bi F10 N S2), C5 H10'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7130123