Single-molecule magnet behaviour in a Dy(iii) pentagonal bipyramidal complex with a quasi-linear Cl-Dy-Cl sequence.
Long, Jérôme; Selikhov, Alexander N.; Mamontova, Ekaterina; Lyssenko, Konstantin A.; Guari, Yannick; Larionova, Joulia; Trifonov, Alexander A.; Dalton transactions (Cambridge, England : 2003) 48 (2018) 35–39; doi:10.1039/c8dt04098b

data_7048004
_publ_section_title
;
 Single-molecule magnet behaviour in a Dy(iii) pentagonal bipyramidal
 complex with a quasi-linear Cl-Dy-Cl sequence.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              35
_journal_page_last               39
_journal_paper_doi               10.1039/c8dt04098b
_journal_volume                  48
_journal_year                    2018
_chemical_formula_moiety
'(C20 H40 Cl2 Dy O5), (C24 H20 B), 0.5 (C4 H7 O)'
_chemical_formula_sum            'C46 H63.5 B Cl2 Dy O5.5'
_chemical_formula_weight         948.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-09-13 deposited with the CCDC.
2018-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                79.4431(9)
_cell_angle_beta                 79.7267(10)
_cell_angle_gamma                82.1866(9)
_cell_formula_units_Z            4
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_cell_length_b                   12.7218(5)
_cell_length_c                   29.2642(12)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     4481.8(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0688
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            109457
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.434
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.533
_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            colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       prism
_exptl_crystal_F_000             1954
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_transmission_factor_max   0.762
_exptl_transmission_factor_min   0.555
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     997
_refine_ls_number_reflns         23822
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0246P)^2^+3.4853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18731
_reflns_number_total             23822
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c8dt04098b2.cif
_cod_data_source_block           w
_cod_depositor_comments          'Adding full bibliography for 7048004.cif.'
_cod_original_formula_sum        'C46 H63.50 B Cl2 Dy O5.50'
_cod_database_code               7048004
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.575
_shelx_estimated_absorpt_t_max   0.722
_shelx_res_checksum              80037