A new half-condensed Schiff base compound: highly selective and sensitive pH-responsive fluorescent sensor.
Saha, Uday Chand; Dhara, Koushik; Chattopadhyay, Basab; Mandal, Sushil Kumar; Mondal, Swastik; Sen, Supriti; Mukherjee, Monika; van Smaalen, Sander; Chattopadhyay, Pabitra; Organic letters 13 (2011) 4510–4513; doi:10.1021/ol201652r

data_1502356
_publ_section_title
;
 A new half-condensed Schiff base compound: highly selective and sensitive
 pH-responsive fluorescent sensor.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4510
_journal_page_last               4513
_journal_paper_doi               10.1021/ol201652r
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C21 H18 N2 O3'
_chemical_formula_sum            'C21 H18 N2 O3'
_chemical_formula_weight         346.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac 2a'
_symmetry_space_group_name_H-M   'P 21 c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-09-28 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6296(5)
_cell_length_b                   11.8971(9)
_cell_length_c                   23.4759(5)
_cell_measurement_reflns_used    1780
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      1.7
_cell_volume                     1851.6(2)
_computing_cell_refinement       'PEAKREF (Schreurs, 1999)'
_computing_data_collection       'MAR345DTB (Klein, 2003)'
_computing_data_reduction
;
EVAL15 (Schreurs <i>et al.</i>,  2010) and SADABS (Sheldrick,
2008)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'one-circle diffractometer'
_diffrn_measurement_device_type  'MarIP mar345dtb'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1786
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.514
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         1786
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.510
_refine_ls_R_factor_all          0.1861
_refine_ls_R_factor_gt           0.0700
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.2649
_reflns_number_gt                823
_reflns_number_total             1786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol201652r_si_002.cif
_cod_data_source_block           lu72_5
_cod_original_sg_symbol_H-M      'P 21 ca'
_cod_database_code               1502356