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_7704253
_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         'C52 H56 B4 N24 O4 Tb2, 3(C7 H8)'
_chemical_formula_sum            'C73 H80 B4 N24 O4 Tb2'
_chemical_formula_weight         1718.69
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-23 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.8372(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.3788(8)
_cell_length_b                   16.0649(5)
_cell_length_c                   14.8904(4)
_cell_measurement_reflns_used    9425
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.9396
_cell_measurement_theta_min      3.0126
_cell_volume                     7983.8(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2017.3-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev909 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44843
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.185
_diffrn_reflns_theta_min         3.069
_diffrn_source                   'sealed tube X-ray source'
_exptl_absorpt_coefficient_mu    1.820
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       block
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.088
_refine_diff_density_max         2.417
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         14515
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+21.0119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10581
_reflns_number_total             14515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00600a4.cif
_cod_data_source_block           LM150512d_0m
_cod_depositor_comments
'Adding full bibliography for 7704247--7704266.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7704253
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.630
_shelx_estimated_absorpt_t_max   0.856
_shelx_res_checksum              35652