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_7057266
_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         'C49 H36 Cl2 Co N4 O'
_chemical_formula_sum            'C49 H36 Cl2 Co N4 O'
_chemical_formula_weight         826.65
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                75.494(2)
_cell_angle_beta                 83.788(2)
_cell_angle_gamma                71.540(1)
_cell_formula_units_Z            2
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_cell_length_b                   11.1711(3)
_cell_length_c                   17.8224(4)
_cell_measurement_reflns_used    15767
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.97
_cell_volume                     1997.24(10)
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_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15767
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
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_exptl_absorpt_coefficient_mu    0.607
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_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.098
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8649
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_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0151P)^2^+3.4302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
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_reflns_number_gt                7181
_reflns_number_total             8649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj01265b2.cif
_cod_data_source_block           FO5912
_cod_depositor_comments
'Adding full bibliography for 7057266--7057267.cif.'
_cod_original_cell_volume        1997.2(1)
_cod_database_code               7057266