Hierarchical Subcomponent Self-assembly of Covalent Triple-stranded Complex with 3d-4f Vertices: Luminescence and Magnetic Property
Zhi, Liu; Fan, Yin; Yang, Jian; Guo, Xiao-Qing; Zhou, Lipeng; Tian, Chong-Bin; Sun, Qing-Fu; Dalton Transactions  (2023) –; doi:10.1039/D3DT01139A

data_7713118
_publ_section_title
;
 Hierarchical Subcomponent Self-assembly of Covalent Triple-stranded
 Complex with 3d-4f Vertices: Luminescence and Magnetic Property
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01139A
_journal_year                    2023
_chemical_formula_sum            'C128 H126 F9 Lu2 N20 O20 S3 Zn2'
_chemical_formula_weight         3012.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2fr09j
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2023-04-14 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                79.242(3)
_cell_angle_beta                 81.468(4)
_cell_angle_gamma                70.737(4)
_cell_formula_units_Z            2
_cell_length_a                   16.624(3)
_cell_length_b                   21.239(3)
_cell_length_c                   25.607(4)
_cell_measurement_reflns_used    2392
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      21.46
_cell_measurement_theta_min      2.35
_cell_volume                     8348(2)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1917
_diffrn_reflns_av_unetI/netI     0.1576
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54390
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        19.782
_diffrn_reflns_theta_max         19.782
_diffrn_reflns_theta_min         2.318
_exptl_absorpt_coefficient_mu    1.561
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       needle
_exptl_crystal_F_000             3050
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1575
_refine_ls_number_reflns         14647
_refine_ls_number_restraints     5310
_refine_ls_restrained_S_all      0.817
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0769P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7873
_reflns_number_total             14647
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01139a2.cif
_cod_data_source_block           mo_3c_LuZn
_cod_database_code               7713118
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              62683
_shelx_hkl_checksum              62102
_shelx_fab_checksum              1994