Cd<sup>2+</sup>-selective fluorescence response of TQEN (<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis(2-quinolylmethyl)ethylenediamine) derivatives bearing ether oxygen-binding sites.
Mikata, Yuji; Kaneda, Minori; Yonemura, Shizuka; Akedo, Miyu; Konno, Hideo; Matsuo, Takashi; Dalton transactions (Cambridge, England : 2003)  (2022) –; doi:10.1039/d2dt02948k

data_7711648
_publ_section_title
;
 Cd<sup>2+</sup>-selective fluorescence response of TQEN
 (<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis(2-quinolylmethyl)ethylenediamine)
 derivatives bearing ether oxygen-binding sites.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt02948k
_journal_year                    2022
_chemical_formula_moiety         'C46 H42 Cl2 N8 O9 Zn'
_chemical_formula_sum            'C46 H42 Cl2 N8 O9 Zn'
_chemical_formula_weight         987.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-09-06 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                68.874(5)
_cell_angle_beta                 71.806(7)
_cell_angle_gamma                84.582(8)
_cell_formula_units_Z            2
_cell_length_a                   10.352(2)
_cell_length_b                   12.177(3)
_cell_length_c                   20.024(4)
_cell_measurement_reflns_used    4646
_cell_measurement_temperature    153
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      1.80
_cell_volume                     2236.3(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23466
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.793
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1020.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.82
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     601
_refine_ls_number_reflns         10158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1039P)^2^+0.3845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6757
_reflns_number_total             10158
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d2dt02948k2.cif
_cod_data_source_block           8-OHTQEN-Zn(ClO4)2
_cod_database_code               7711648
_shelx_res_checksum              8205