Combination of single-molecule magnet behaviour and luminescence properties in a new series of lanthanide complexes with tris(pyrazolyl)borate and oligo(β-diketonate) ligands.
Mikhalyova, Elena A.; Zeller, Matthias; Jasinski, Jerry P.; Butcher, Raymond J.; Carrella, Luca M.; Sedykh, Alexander E.; Gavrilenko, Konstantin S.; Smola, Sergey S.; Frasso, Michael; Cazorla, Sebastian Calderon; Perera, Kuluni; Shi, Anni; Ranjbar, Habib G.; Smith, Casey; Deac, Alexandru; Liu, Youlin; McGee, Sean M.; Dotsenko, Vladimir P.; Kumke, Michael U.; Müller-Buschbaum, Klaus; Rentschler, Eva; Addison, Anthony W.; Pavlishchuk, Vitaly V.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7774–7789; doi:10.1039/d0dt00600a

data_7704256
_publ_section_title
;
 Combination of single-molecule magnet behaviour and luminescence
 properties in a new series of lanthanide complexes with
 tris(pyrazolyl)borate and oligo(\b-diketonate) ligands.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7774
_journal_page_last               7789
_journal_paper_doi               10.1039/d0dt00600a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C46 H52 B4 Dy2 N24 O4, C7 H8'
_chemical_formula_sum            'C53 H60 B4 Dy2 N24 O4'
_chemical_formula_weight         1465.49
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-01-23 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                108.8448(13)
_cell_angle_beta                 107.2054(12)
_cell_angle_gamma                93.7594(14)
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_cell_length_b                   15.1537(5)
_cell_length_c                   17.5408(6)
_cell_measurement_reflns_used    9573
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.1317
_cell_volume                     3165.41(18)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
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_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
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;  
SHELXL-2016/6 (Sheldrick, 2015, 2016), 
SHELXLE Rev714 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0922
_diffrn_reflns_Laue_measured_fraction_full 0.978
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39375
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.937
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_diffrn_reflns_theta_min         2.826
_diffrn_source                   'I-mu-S microsource X-ray tube'
_exptl_absorpt_coefficient_mu    12.999
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.3999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       prism
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.992
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         12955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0380P)^2^+10.8720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10212
_reflns_number_total             12955
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00600a4.cif
_cod_data_source_block           LM180716e_0m
_cod_depositor_comments
'Adding full bibliography for 7704247--7704266.cif.'
_cod_database_code               7704256
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.171
_shelx_estimated_absorpt_t_max   0.329
_shelx_res_checksum              77243