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_7704254
_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_sum            'C29 H31 B2 N12 O2 Tb'
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_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2020-01-23 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev656 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
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_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'
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         2.611
_diffrn_source                   'I-mu-S microsource X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2014.1-1 (Bruker, 2014)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.25
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_exptl_crystal_size_min          0.12
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0580P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3391
_reflns_number_total             3937
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00600a4.cif
_cod_data_source_block           quest15mz031_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7704247--7704266.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7704254
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              63071
_shelx_fab_checksum              61858