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_7711647
_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         'C44 H40 Cd Cl2 N6 O10'
_chemical_formula_sum            'C44 H40 Cd Cl2 N6 O10'
_chemical_formula_weight         996.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90.0000
_cell_angle_beta                 94.160(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.1523(6)
_cell_length_b                   16.5107(15)
_cell_length_c                   20.3375(13)
_cell_measurement_reflns_used    13162
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.01
_cell_volume                     4069.8(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_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 7.314
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30977
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.111
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             2032.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0502P)^2^+5.2135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8475
_reflns_number_total             9310
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d2dt02948k2.cif
_cod_data_source_block           MOMOTQEN-Cd(ClO4)2-220418-1
_cod_database_code               7711647
_shelx_res_checksum              7771