A new family of octanuclear Cu4Ln4 (Ln = Gd, Tb and Dy) spin clusters
Alley, Kerwyn G.; Mukherjee, Arindam; Clérac, Rodolphe; Boskovic, Colette; Dalton Transactions  (2008) 59–; doi:10.1039/b710755b

data_7003068
_publ_section_title
;
 A new family of octanuclear Cu4Ln4 (Ln = Gd, Tb and Dy) spin clusters
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              59
_journal_paper_doi               10.1039/b710755b
_journal_year                    2008
_chemical_formula_moiety         'C56 H120 Cu4 N8 O42 Gd4'
_chemical_formula_sum            'C56 H120 Cu4 Gd4 N8 O42'
_chemical_formula_weight         2460.76
_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                72.9420(10)
_cell_angle_beta                 87.7230(10)
_cell_angle_gamma                69.7530(10)
_cell_formula_units_Z            1
_cell_length_a                   10.9922(5)
_cell_length_b                   14.6055(7)
_cell_length_c                   15.0253(7)
_cell_measurement_reflns_used    6723
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.3
_cell_volume                     2158.50(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13745
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    4.084
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1997)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.543
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+13.2228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                9130
_reflns_number_total             9466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710755b.txt
_cod_data_source_block           '[Cu4Gd4(OAc)12(ampdH)8(H2O)2]'
_cod_original_cell_volume        2158.50(17)
_cod_database_code               7003068