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_7713116
_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            'C76 H86 F9 Lu2 N14 O18 S3 Zn2'
_chemical_formula_weight         2231.44
_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   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2fr07g
_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                90
_cell_angle_beta                 122.641(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.125(3)
_cell_length_b                   25.6979(18)
_cell_length_c                   26.505(4)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.50
_cell_volume                     20720(4)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0751
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            144292
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.236
_exptl_absorpt_coefficient_mu    2.485
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       needle
_exptl_crystal_F_000             8920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.329
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         18264
_refine_ls_number_restraints     298
_refine_ls_restrained_S_all      17.456
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+246.7585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13762
_reflns_number_total             18264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01139a2.cif
_cod_data_source_block           3a_LuZn
_cod_original_cell_volume        20719(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7713116
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              82601
_shelx_hkl_checksum              94813
_shelx_fab_checksum              99736