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_4517276
_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            'C36 H36 Cl2 N4 O3'
_chemical_formula_weight         643.59
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 94.479(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.513(2)
_cell_length_b                   9.3806(17)
_cell_length_c                   25.521(5)
_cell_measurement_reflns_used    780
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      27.285
_cell_measurement_theta_min      2.286
_cell_volume                     3225.2(10)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.975
_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  0.1020
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28853
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.285
_diffrn_reflns_theta_min         2.286
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABAS
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.7428
_exptl_transmission_factor_min   0.6120
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.2103
_refine_ls_R_factor_gt           0.1957
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1603P)^2^+82.4072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4969
_refine_ls_wR_factor_ref         0.5038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5615
_reflns_number_total             7061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b02181_si_005.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4517276
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              31586
_shelx_hkl_checksum              46710