A benzimidazole-based chemodosimeter for the fluorometric detection of Zn and Cu via 1,5 proton shifts and C‒N bond cleavage
Basu Roy, Sohini; Prodhan, Chandraday; Chaudhuri, Keya; Rajak, Kajal Krishna; Photochem. Photobiol. Sci.  (2017) –; doi:10.1039/C7PP00059F

data_1546112
_publ_section_title
;
 A benzimidazole-based chemodosimeter for the fluorometric detection of Zn
 and Cu via 1,5 proton shifts and C--N bond cleavage
;
_journal_name_full               'Photochem. Photobiol. Sci.'
_journal_paper_doi               10.1039/C7PP00059F
_journal_year                    2017
_chemical_formula_sum            'C27 H24 N4 O2'
_chemical_formula_weight         436.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-08 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.906(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.1101(12)
_cell_length_b                   8.5492(3)
_cell_length_c                   16.6530(6)
_cell_measurement_temperature    273(2)
_cell_volume                     4643.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26053
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.071
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1572
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         10427
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          1.761
_refine_ls_shift/su_mean         0.074
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1957P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2428
_refine_ls_wR_factor_ref         0.2664
_reflns_number_gt                8079
_reflns_number_total             10427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7pp00059f2.cif
_cod_data_source_block           kr
_cod_depositor_comments
;

2019-02-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C48 H31 N6 O4'
_cod_original_formula_weight         755.79
_cod_original_formula_units_Z            4
_cod_database_code               1546112