Development of Rhodamine 6G-Based Fluorescent Chemosensors for Al3±Ion Detection: Effect of Ring Strain and Substituent in Enhancing Its Sensing Performance
Mandal, Jayanta; Ghorai, Pravat; Pal, Kunal; Bhaumik, Tanurima; Karmakar, Parimal; Saha, Amrita; ACS Omega  (2019) –; doi:10.1021/acsomega.9b02181

data_4517277
_publ_section_title
;
 Development of Rhodamine 6G-Based Fluorescent Chemosensors for Al3+-Ion
 Detection: Effect of Ring Strain and Substituent in Enhancing Its Sensing
 Performance
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.9b02181
_journal_year                    2019
_chemical_formula_sum            'C33 H29 Cl2 N4 O3'
_chemical_formula_weight         600.50
_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
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                92.238(3)
_cell_angle_beta                 107.023(3)
_cell_angle_gamma                96.087(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5793(10)
_cell_length_b                   12.2135(12)
_cell_length_c                   13.5543(14)
_cell_measurement_reflns_used    462
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.257
_cell_measurement_theta_min      2.322
_cell_volume                     1503.7(3)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49439
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.257
_diffrn_reflns_theta_min         2.322
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.7128
_exptl_transmission_factor_min   0.6104
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1208P)^2^+1.3654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5048
_reflns_number_total             6688
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b02181_si_003.cif
_cod_data_source_block           shelx
_cod_database_code               4517277
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              28214
_shelx_hkl_checksum              18699