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_7025346
_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            'C295 H309.5 Cu24 Gd8 K2 N12.5 O123 P12'
_chemical_formula_weight         9230.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.4730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.7646(13)
_cell_length_b                   23.5840(13)
_cell_length_c                   35.765(2)
_cell_measurement_reflns_used    8949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.28
_cell_volume                     20008.2(19)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            103776
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             9154
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.917
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1789
_refine_ls_number_reflns         35258
_refine_ls_number_restraints     1125
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1006P)^2^+137.9548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                23203
_reflns_number_total             35258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927114g.txt
_cod_data_source_block           repw279a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        20008.1(19)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C295 H309.50 Cu24 Gd8 K2 N12.50 O123 P12'
_cod_database_code               7025346