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_7108781
_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 Gd2 N8, 2(C32 H12 B F24), C4 H10 O'
_chemical_formula_sum            'C92 H96 B2 F48 Gd2 N8 O'
_chemical_formula_weight         2577.89
_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                67.9589(14)
_cell_angle_beta                 75.1829(14)
_cell_angle_gamma                83.3058(15)
_cell_formula_units_Z            1
_cell_length_a                   12.5003(11)
_cell_length_b                   14.3637(12)
_cell_length_c                   16.0369(14)
_cell_measurement_reflns_used    4660
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.48
_cell_measurement_theta_min      2.25
_cell_volume                     2579.6(4)
_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    'SIR-92 (Altomare 1992)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.911
_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  0.1186
_diffrn_reflns_av_sigmaI/netI    0.1333
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35157
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.55
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  0.8379
_exptl_absorpt_correction_T_min  0.6233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Platon Mulabs'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.473
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         13157
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                8187
_reflns_number_total             13157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc38036f.txt
_cod_data_source_block           av13
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               7108781