Aggregation-induced enhanced fluorescence emission of chiral Zn(II) complexes coordinated by Schiff-base type binaphthyl ligands.
Tauchi, Daiki; Kanno, Katsuya; Hasegawa, Masashi; Mazaki, Yasuhiro; Tsubaki, Kazunori; Sugiura, Ken-Ichi; Shiga, Takuya; Mori, Seiji; Nishikawa, Hiroyuki; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8926–8933; doi:10.1039/d4dt00903g

data_7715825
_publ_section_title
;
 Aggregation-induced enhanced fluorescence emission of chiral Zn(II)
 complexes coordinated by Schiff-base type binaphthyl ligands.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8926
_journal_page_last               8933
_journal_paper_doi               10.1039/d4dt00903g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C47 H36 N2 O6 Zn, 2(C46 H36 N2 O4 Zn), 2(O)'
_chemical_formula_sum            'C69.5 H54 N3 O8 Zn1.5'
_chemical_formula_weight         1157.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-15 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.879(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.6573(7)
_cell_length_b                   8.2326(2)
_cell_length_c                   18.9983(4)
_cell_measurement_reflns_used    32779
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1260
_cell_measurement_theta_min      2.4480
_cell_volume                     5576.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52124
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.144
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2404
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane, methanol'
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Flack x determined using 4625 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         12778
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+1.9379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0996
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                11485
_reflns_number_total             12778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00903g2.cif
_cod_data_source_block           R-Zn-NMe0619
_cod_depositor_comments
'Adding full bibliography for 7715825--7715826.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C69.50 H54 N3 O8 Zn1.50'
_cod_database_code               7715825
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.799
_shelx_estimated_absorpt_t_max   0.939
_shelx_res_checksum              23836