A novel pyrene based highly selective reversible fluorescent-colorimetric sensor for the rapid detection of Cu2+ ions: application in bio-imaging
Ghorai, Anupam; Mondal, Jahangir; Manna, Amit Kumar; Chowdhury, Shubhamoy; Patra, Goutam K.; Analytical Methods 10 (2018) 1063–; doi:10.1039/C8AY00097B

data_1548909
_publ_section_title
;
 A novel pyrene based highly selective reversible fluorescent-colorimetric
 sensor for the rapid detection of Cu2+ ions: application in bio-imaging
;
_journal_issue                   9
_journal_name_full               'Analytical Methods'
_journal_page_first              1063
_journal_paper_doi               10.1039/C8AY00097B
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C31 H20 N2 O'
_chemical_formula_sum            'C31 H20 N2 O'
_chemical_formula_weight         436.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-03-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-12-10 deposited with the CCDC.
2018-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.871(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.68(3)
_cell_length_b                   10.006(14)
_cell_length_c                   11.850(16)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.256
_cell_measurement_theta_min      1.057
_cell_volume                     2284(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'BRUKER APEX-II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3928
_diffrn_reflns_av_unetI/netI     0.1975
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            44541
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.057
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0891 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.8590.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             912.0
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.3118
_refine_ls_R_factor_gt           0.0838
_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^)+(0.1269P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.3095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                820
_reflns_number_total             3239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ay00097b2.cif
_cod_data_source_block           gp_2_a
_cod_depositor_comments          'Adding full bibliography for 1548909.cif.'
_cod_original_cell_volume        2284(5)
_cod_database_code               1548909
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details   SADABS
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C25(H25), C24(H24), C18(H18), C31(H31), C10(H10), C15(H15),
 C14(H14), C30(H30), C28(H28), C4(H4), C5(H5), C11(H11), C26(H26), C13(H13),
 C27(H27), C6(H6), C8(H8), C12(H12), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'