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_7704260
_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         '2(C75 H81 B6 Dy3 N36 O6), 8(C7 H8), C7 H16'
_chemical_formula_sum            'C213 H242 B12 Dy6 N72 O12'
_chemical_formula_weight         5107.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                108.6234(18)
_cell_angle_beta                 108.881(2)
_cell_angle_gamma                95.255(2)
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_cell_length_a                   15.2024(7)
_cell_length_b                   20.4812(9)
_cell_length_c                   21.8182(10)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.6133
_cell_measurement_theta_min      4.0044
_cell_volume                     5945.6(5)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0562
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_diffrn_reflns_Laue_measured_fraction_full 0.979
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_diffrn_reflns_limit_h_max       19
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_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            63332
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.112
_diffrn_reflns_theta_min         4.004
_diffrn_source                   'I-mu-S microsource X-ray tube'
_exptl_absorpt_coefficient_mu    10.463
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.4216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex3 v2016.9-0 (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       plate
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.272
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1658
_refine_ls_number_reflns         23945
_refine_ls_number_restraints     1029
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0475P)^2^+9.7157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20040
_reflns_number_total             23945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00600a4.cif
_cod_data_source_block           LM200616e_3_0m
_cod_depositor_comments
'Adding full bibliography for 7704247--7704266.cif.'
_cod_database_code               7704260
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              1609