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_7003069
_publ_section_title
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 A new family of octanuclear Cu4Ln4 (Ln = Gd, Tb and Dy) spin clusters
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_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 Tb4'
_chemical_formula_sum            'C56 H120 Cu4 N8 O42 Tb4'
_chemical_formula_weight         2467.44
_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                72.932(4)
_cell_angle_beta                 87.623(4)
_cell_angle_gamma                69.573(3)
_cell_formula_units_Z            1
_cell_length_a                   11.0336(19)
_cell_length_b                   14.598(3)
_cell_length_c                   15.028(3)
_cell_measurement_reflns_used    2135
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.29
_cell_volume                     2163.4(7)
_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-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.1472
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13737
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    4.279
_exptl_absorpt_correction_T_max  0.7396
_exptl_absorpt_correction_T_min  0.4508
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1997)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.414
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0073P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                6002
_reflns_number_total             9475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710755b.txt
_cod_data_source_block           '[Cu4Tb4(OAc)12(ampdH)8(H2O)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2163.4(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003069