Single-molecule magnet behavior in luminescent carbazolyl Dy(iii) octahedral complexes with a quasi linear N<sup>-</sup>-Dy-N<sup>-</sup> angle.
Long, Jérôme; Selikhov, Alexander N.; Mamontova, Ekaterina; Lyssenko, Konstantin A.; Guari, Yannick; Larionova, Joulia; Trifonov, Alexander A.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4039–4043; doi:10.1039/d0dt00072h

data_7703718
_publ_section_title
;
 Single-molecule magnet behavior in luminescent carbazolyl Dy(iii)
 octahedral complexes with a quasi linear N<sup>-</sup>-Dy-N<sup>-</sup>
 angle.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4039
_journal_page_last               4043
_journal_paper_doi               10.1039/d0dt00072h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C44 H36 Dy N6, C24 H20 B, 4(C5 H5 N)'
_chemical_formula_sum            'C88 H76 B Dy N10'
_chemical_formula_weight         1446.89
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-12-17 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2568(17)
_cell_length_b                   14.3700(13)
_cell_length_c                   26.520(2)
_cell_measurement_reflns_used    6993
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.22
_cell_volume                     6957.5(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_limit_l_max       36
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_diffrn_reflns_number            82658
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
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_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       block
_exptl_crystal_F_000             2980
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
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_refine_diff_density_rms         0.081
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9593
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+20.8964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8154
_reflns_number_total             9593
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d0dt00072h2.cif
_cod_data_source_block           a_a_sq
_cod_depositor_comments
'Adding full bibliography for 7703718--7703719.cif.'
_cod_original_cell_volume        6957.6(11)
_cod_database_code               7703718
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.714
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_shelx_res_checksum              53521
_shelx_fab_checksum              49035