Methoxy-substituted tetrakisquinoline analogs of EGTA and BAPTA for fluorescence detection of Cd<sup>2+</sup> .
Mikata, Yuji; Kaneda, Minori; Konno, Hideo; Matsumoto, Arimasa; Sato, Shin-Ichiro; Kawamura, Masaya; Iwatsuki, Satoshi; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3840–3852; doi:10.1039/c8dt04735a

data_7701791
_publ_section_title
;
 Methoxy-substituted tetrakisquinoline analogs of EGTA and BAPTA for
 fluorescence detection of Cd<sup>2+</sup>&#x2009;.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3840
_journal_page_last               3852
_journal_paper_doi               10.1039/c8dt04735a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C126 H121 Cl6 N19 O31 Zn4'
_chemical_formula_sum            'C126 H121 Cl6 N19 O31 Zn4'
_chemical_formula_weight         2871.69
_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
;
2018-11-22 deposited with the CCDC.
2019-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.4750(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   23.1074(4)
_cell_length_b                   28.4612(6)
_cell_length_c                   19.2564(4)
_cell_measurement_reflns_used    31531
_cell_measurement_temperature    153
_cell_measurement_theta_max      30.70
_cell_measurement_theta_min      1.50
_cell_volume                     12660.1(4)
_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    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_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  0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            128986
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.536
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5920.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.25
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     1742
_refine_ls_number_reflns         28808
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1241P)^2^+35.2604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2202
_refine_ls_wR_factor_ref         0.2282
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24395
_reflns_number_total             28808
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8dt04735a2.cif
_cod_data_source_block           BAPTQ-Zn(ClO4)2-180216-S
_cod_original_cell_volume        12660.0(4)
_cod_database_code               7701791
_shelx_res_checksum              55514