Effect of methoxy substituents on fluorescent Zn2+/Cd2+ selectivity of bisquinoline derivatives with a N,N’-dimethylalkanediamine skeleton
Mikata, Yuji; Tanaka, Marin; Yasuda, Saori; Tsuruta, Aya; Hagiwara, Taeka; Konno, Hideo; Matsuo, Takashi; Dalton Transactions  (2023) –; doi:10.1039/D3DT00597F

data_7712682
_publ_section_title
;
 Effect of methoxy substituents on fluorescent Zn2+/Cd2+ selectivity of
 bisquinoline derivatives with a N,N&#x2019;-dimethylalkanediamine
 skeleton
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00597F
_journal_year                    2023
_chemical_formula_moiety         'C48 H52 Cd2 Cl4 N8 O8'
_chemical_formula_sum            'C48 H52 Cd2 Cl4 N8 O8'
_chemical_formula_weight         1235.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-02-17 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.426(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            12
_cell_length_a                   45.845(14)
_cell_length_b                   13.759(4)
_cell_length_c                   26.417(8)
_cell_measurement_reflns_used    24759
_cell_measurement_temperature    153
_cell_measurement_theta_max      30.70
_cell_measurement_theta_min      2.00
_cell_volume                     15899(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 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_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 0.936
_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  0.0311
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            91605
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.758
_diffrn_reflns_theta_min         2.035
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7488.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.39
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     998
_refine_ls_number_reflns         23213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0823P)^2^+54.7070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19225
_reflns_number_total             23213
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d3dt00597f2.cif
_cod_data_source_block           BQDMEN-Cd(ClO4)2-220614S
_cod_database_code               7712682
_shelx_res_checksum              37289
_shelx_hkl_checksum              26920
_shelx_fab_checksum              47040