A hydride-ligated dysprosium single-molecule magnet
Ajay Venugopal; Floriana Tuna; Thomas P. Spaniol; Liviu Ungur; Liviu F. Chibotaru; Jun Okuda; Richard A. Layfield; Chemical communications (Cambridge, England) 49 (2013) 901–903; doi:10.1039/c2cc38036f

data_7108782
_publ_section_title
;
 A hydride-ligated dysprosium single-molecule magnet
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              901
_journal_page_last               903
_journal_paper_doi               10.1039/c2cc38036f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C24 H62 Dy2 N8, 2(C32 H12 B F24), 2(C4 H10 O)'
_chemical_formula_sum            'C96 H106 B2 Dy2 F48 N8 O2'
_chemical_formula_weight         2662.51
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.1184(8)
_cell_angle_beta                 70.1955(9)
_cell_angle_gamma                80.8857(9)
_cell_formula_units_Z            1
_cell_length_a                   12.8156(8)
_cell_length_b                   13.9466(8)
_cell_length_c                   17.2860(10)
_cell_measurement_reflns_used    7434
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      2.25
_cell_volume                     2713.4(3)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'isotypic replacement (Lu-compound)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39311
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.42
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  0.7149
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Platon Mulabs'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         15004
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0137P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                11344
_reflns_number_total             15004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc38036f.txt
_cod_data_source_block           av12
_cod_database_code               7108782