Chelate-Free “Turn-ON”-Type Fluorescence Detection of Trivalent Metal Ions
Matsumoto, Shota; Umeno, Tomohiro; Suzuki, Noriko; Usui, Kazuteru; Kawahata, Masatoshi; Karasawa, Satoru; Chemical Communications  (2022) –; doi:10.1039/D2CC04815A

data_7130844
_publ_section_title
;
 Chelate-Free &#x201C;Turn-ON&#x201D;-Type Fluorescence Detection of
 Trivalent Metal Ions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04815A
_journal_year                    2022
_chemical_formula_sum            'C40 H30 Al Cl5 F12 N8 O6'
_chemical_formula_weight         1150.95
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-02 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.67650(10)
_cell_length_b                   21.5837(3)
_cell_length_c                   24.0601(3)
_cell_measurement_reflns_used    14983
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      71.9190
_cell_measurement_theta_min      2.7270
_cell_volume                     5544.37(12)
_computing_cell_refinement       'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (H\"ubschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-Custom'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22241
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.231
_diffrn_reflns_theta_min         2.750
_diffrn_source                   'rotating anode X-ray generator'
_exptl_absorpt_coefficient_mu    3.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.34a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
 Flack x determined using 2785 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.105(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.676
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         10123
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.679
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.1270
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3682
_refine_ls_wR_factor_ref         0.3879
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    0.893
_reflns_Friedel_fraction_max     0.791
_reflns_number_gt                8091
_reflns_number_total             10123
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04815a2.cif
_cod_data_source_block           1_sq
_cod_database_code               7130844
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.609
_shelx_estimated_absorpt_t_max   0.848
_shelx_res_checksum              8294
_shelx_hkl_checksum              83241
_shelx_fab_checksum              67000