Defect-Dicubane Ni2Ln2 (Ln = Dy, Tb) Single Molecule Magnets
Kartik Chandra Mondal; George E. Kostakis; Yanhua Lan; Wolfgang Wernsdorfer; Christopher E. Anson; Annie K. Powell; Inorganic Chemistry 50 (2011) 11604–11611; doi:10.1021/ic2015397

data_4326885
_publ_contact_author
; 
'Annie K. Powell'
;
_publ_contact_author_email       annie.powell@kit.edu
_publ_contact_author_fax         '+49 721 608 48142'
_publ_contact_author_phone       '+49 721 608 42135'
_publ_section_title
;
 Defect-Dicubane Ni2Ln2 (Ln = Dy, Tb) Single Molecule Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11604
_journal_page_last               11611
_journal_paper_doi               10.1021/ic2015397
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         '(C58 H52 N6 Ni2 O20 Tb2), 3(C H4 O)'
_chemical_formula_sum            'C61 H64 N6 Ni2 O23 Tb2'
_chemical_formula_weight         1684.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.996(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0955(10)
_cell_length_b                   24.2560(11)
_cell_length_c                   11.2336(8)
_cell_measurement_reflns_used    17040
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      1.77
_cell_volume                     3134.6(4)
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18980
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.81
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.906
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_description       block
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.219
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6637
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0866P)^2^+0.1990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                4361
_reflns_number_total             6637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2015397_si_002_2.cif
_cod_data_source_block           km-1708a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4326885