Fluorescence sensing and intracellular imaging of Al3+ ions by using naphthyl appended sulfonamide chemosensor : structure, computation and biological studies
Sinha, Chittaranjan; Mondal, Sudipa; Ojha, Durbadal; Mondal, Tapan K.; Chattopadhyay, Debprasad; Bhanja, Anup Kumar; RSC Adv.  (2015) –; doi:10.1039/C5RA11548E

data_7221867
_publ_section_title
;
 Fluorescence sensing and intracellular imaging of Al3+ ions by using
 naphthyl appended sulfonamide chemosensor : structure, computation and
 biological studies
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA11548E
_journal_year                    2015
_chemical_formula_sum            'C21 H17 N3 O4 S'
_chemical_formula_weight         407.44
_space_group_IT_number           2
_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_creation_method           SHELXL-97
_audit_update_record
;
2015-06-06 deposited with the CCDC.
2015-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                67.264(4)
_cell_angle_beta                 80.722(5)
_cell_angle_gamma                86.904(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3710(5)
_cell_length_b                   10.0074(6)
_cell_length_c                   12.8160(8)
_cell_measurement_temperature    296(2)
_cell_volume                     977.20(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13194
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                1823
_reflns_number_total             3316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra11548e2.cif
_cod_data_source_block           crs_apr22_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        977.20(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7221867