Modulation of the properties of dinuclear lanthanide complexes through utilizing different β-diketonate co-ligands: near-infrared luminescence and magnetization dynamics.
Wang, Yun-Juan; Wu, Dong-Fang; Gou, Jian; Duan, Yao-Yao; Li, Ling; Chen, Huan-Huan; Gao, Hong-Ling; Cui, Jian-Zhong; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2850–2861; doi:10.1039/c9dt04093e

data_7703392
_publ_section_title
;
 Modulation of the properties of dinuclear lanthanide complexes through
 utilizing different \b-diketonate co-ligands: near-infrared luminescence
 and magnetization dynamics.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2850
_journal_page_last               2861
_journal_paper_doi               10.1039/c9dt04093e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C58 H50 N8 O10 Yb2'
_chemical_formula_sum            'C58 H50 N8 O10 Yb2'
_chemical_formula_weight         1365.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2019-07-11 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.018(4)
_cell_length_b                   9.815(2)
_cell_length_c                   24.552(5)
_cell_measurement_reflns_used    10882
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9103
_cell_measurement_theta_min      1.8498
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_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
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_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            48474
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.898
_diffrn_reflns_theta_min         1.659
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.572
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7919
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
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_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.965
_refine_diff_density_min         -1.677
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_refine_ls_extinction_coef       0.00070(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.301
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6301
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0833
_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^)+(0.0215P)^2^+45.6596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5544
_reflns_number_total             6301
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04093e2.cif
_cod_data_source_block           r20181001c1
_cod_depositor_comments
'Adding full bibliography for 7703389--7703398.cif.'
_cod_original_cell_volume        5306.1(18)
_cod_database_code               7703392
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.814
_shelx_estimated_absorpt_t_min   0.717
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 O5(H5), C2(H2), C3(H3), C5(H5A), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C29(H29A,H29B,H29C)
;
_shelx_res_checksum              92549
_olex2_submission_special_instructions 'No special instructions were received'