Pyrrolo[3,4-c]pyridine-Based Fluorescent Chemosensor for Fe3+/Fe2+ Sensitivity and Their Application in Living HepG2 Cells
Maity, Pampa; Naskar, Barnali; Goswami, Sanchita; Prodhan, Chandraday; Chaudhuri, Tandrima; Chaudhuri, Keya; Mukhopadhyay, Chhanda; ACS Omega 3 (2018) 18646–; doi:10.1021/acsomega.8b02110

data_4516161
_publ_section_title
;
 Pyrrolo[3,4-c]pyridine-Based Fluorescent Chemosensor for Fe3+/Fe2+
 Sensitivity and Their Application in Living HepG2 Cells
;
_journal_issue                   12
_journal_name_full               'ACS Omega'
_journal_page_first              18646
_journal_paper_doi               10.1021/acsomega.8b02110
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C27 H20 Br N3 O3'
_chemical_formula_weight         514.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 114.177(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0970(9)
_cell_length_b                   9.1111(5)
_cell_length_c                   17.2334(10)
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.58
_cell_volume                     2305.8(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37535
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.583
_diffrn_reflns_theta_min         2.584
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.730
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.730
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.6491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6428
_reflns_number_total             6879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b02110_si_002.cif
_cod_data_source_block           3ea
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4516161
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              50685
_shelx_hkl_checksum              72891