ESIPT-capable 2,6-di(1H-imidazol-2-yl)phenols with very strong fluorescent sensing signals towards Cr(iii), Zn(ii), and Cd(ii): molecular variation effects on turn-on efficiency
Eseola, Abiodun O.; Görls, Helmar; Bangesh, Masroor; Plass, Winfried; New Journal of Chemistry 42 (2018) 7884–; doi:10.1039/C8NJ01265B

data_7057267
_publ_section_title
;
 ESIPT-capable 2,6-di(1H-imidazol-2-yl)phenols with very strong
 fluorescent sensing signals towards Cr(iii), Zn(ii), and Cd(ii):
 molecular variation effects on turn-on efficiency
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7884
_journal_paper_doi               10.1039/C8NJ01265B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C31 H32 N4 O4'
_chemical_formula_sum            'C31 H32 N4 O4'
_chemical_formula_weight         524.61
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-01-29 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.441(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7841(2)
_cell_length_b                   11.7123(2)
_cell_length_c                   20.2881(4)
_cell_measurement_reflns_used    16866
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.02
_cell_volume                     2711.67(9)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16866
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+1.4779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                5127
_reflns_number_total             6190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj01265b2.cif
_cod_data_source_block           FO6011
_cod_depositor_comments
'Adding full bibliography for 7057266--7057267.cif.'
_cod_original_cell_volume        2711.67(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7057267