Subtle adjustments for constructing multi-nuclear luminescent lanthanide organic polyhedra with triazole-based chelates
Guo, Xiao-Qing; Zhou, Li-Peng; Hu, Shao-Jun; Sun, Qing-Fu; Dalton Transactions 53 (2024) 4772–4780; doi:10.1039/D3DT03791F

data_7715110
_publ_section_title
;
 Subtle adjustments for constructing multi-nuclear luminescent lanthanide
 organic polyhedra with triazole-based chelates
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              4772
_journal_page_last               4780
_journal_paper_doi               10.1039/D3DT03791F
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C168 H168 Eu4 N60 O12, 12(C F3 O3 S), 37(C H2 Cl2)'
_chemical_formula_sum            'C217 H242 Cl74 Eu4 F36 N60 O48 S12'
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_space_group_crystal_system      tetragonal
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_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-12-18 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   31.093(2)
_cell_length_c                   44.345(3)
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_cell_measurement_theta_min      2.26
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_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -34
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_diffrn_reflns_limit_l_min       -49
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_reflns_theta_max         23.313
_diffrn_reflns_theta_min         2.122
_exptl_absorpt_coefficient_mu    1.170
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       block
_exptl_crystal_F_000             17496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
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_refine_diff_density_max         1.093
_refine_diff_density_min         -0.863
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_refine_ls_abs_structure_details
;
 Flack x determined using 7006 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.191(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         30953
_refine_ls_number_restraints     1286
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0797
_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^)+(0.1864P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2694
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                19961
_reflns_number_total             30953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03791f2.cif
_cod_data_source_block           Eu4L1AC4
_cod_depositor_comments
'Adding full bibliography for 7715110--7715113.cif.'
_cod_original_cell_volume        42871(6)
_cod_database_code               7715110
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_shelx_res_checksum              37760
_shelx_hkl_checksum              53713
_shelx_fab_checksum              41691