3d-4f clusters with large spin ground states and SMM behaviour.
Baskar, Viswanathan; Gopal, Kandasamy; Helliwell, Madeleine; Tuna, Floriana; Wernsdorfer, Wolfgang; Winpenny, Richard E. P.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 4747–4750; doi:10.1039/b927114g

data_7025347
_publ_section_title
;
 3d-4f clusters with large spin ground states and SMM behaviour.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4747
_journal_page_last               4750
_journal_paper_doi               10.1039/b927114g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C306 H331 Cu16 N16 O118 P12 Y12'
_chemical_formula_weight         8576.07
_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                104.9180(10)
_cell_angle_beta                 99.2180(10)
_cell_angle_gamma                107.5860(10)
_cell_formula_units_Z            1
_cell_length_a                   18.5780(9)
_cell_length_b                   19.6247(9)
_cell_length_c                   31.1426(16)
_cell_measurement_reflns_used    6071
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.46
_cell_measurement_theta_min      2.15
_cell_volume                     10103.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.1818
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45930
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    2.645
_exptl_absorpt_correction_T_max  0.7778
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4335
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2106
_refine_ls_number_reflns         28879
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0806P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.2036
_reflns_number_gt                14623
_reflns_number_total             28879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927114g.txt
_cod_data_source_block           test336
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025347