Highly selective and sensitive fluorescence detection of Zn(2+) and Cd(2+) ions by using an acridine sensor.
Visscher, A.; Bachmann, S.; Schnegelsberg, C.; Teuteberg, T.; Mata, R. A.; Stalke, D.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5689–5699; doi:10.1039/c6dt00557h

data_7038402
_publ_section_title
;
 Highly selective and sensitive fluorescence detection of Zn(2+) and
 Cd(2+) ions by using an acridine sensor.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5689
_journal_page_last               5699
_journal_paper_doi               10.1039/c6dt00557h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C19 H25 N3, C H4 O, 2(Cl)'
_chemical_formula_sum            'C20 H29 Cl2 N3 O'
_chemical_formula_weight         398.36
_chemical_name_systematic
'4,5-bis(N,N-dimethylaminemethylene)acridine hydrochloride '
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-09 deposited with the CCDC.
2016-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.700(3)
_cell_length_b                   11.503(2)
_cell_length_c                   10.836(2)
_cell_measurement_reflns_used    2682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.4135
_cell_measurement_theta_min      28.4155
_cell_volume                     2081.6(6)
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.30C'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'SHELXT (G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.772
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measurement_device_type  'SMART-3000 Turbo'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.772
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3602
_diffrn_reflns_point_group_measured_fraction_full 0.458
_diffrn_reflns_point_group_measured_fraction_max 0.470
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.420
_diffrn_reflns_theta_min         28.413
_diffrn_source                   'Copper Rotating Anode'
_exptl_absorpt_coefficient_mu    2.905
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2015/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.105
_refine_diff_density_min         -0.090
_refine_diff_density_rms         0.020
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.008(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         1723
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0184
_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^)+(0.0182P)^2^+0.2011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0436
_reflns_Friedel_coverage         0.122
_reflns_Friedel_fraction_full    0.106
_reflns_Friedel_fraction_max     0.109
_reflns_number_gt                1676
_reflns_number_total             1723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00557h2.cif
_cod_data_source_block           AcrNMe2_HCl
_cod_depositor_comments
'Adding full bibliography for 7038399--7038402.cif.'
_cod_database_code               7038402
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.760
_shelx_estimated_absorpt_t_max   0.868
_shelxl_version_number           2013-4
_shelx_res_checksum              35282