Large spin, magnetically anisotropic, octametallic vanadium(iii) clusters with strong ferromagnetic coupling.
Shaw, Rachel; Tuna, Floriana; Wernsdorfer, Wolfgang; Barra, Anne-Laure; Collison, David; McInnes, Eric J L; Chemical communications (Cambridge, England)  (2007) 5161–5163; doi:10.1039/b710732c

data_7102353
_publ_section_title
;
 Large spin, magnetically anisotropic, octametallic vanadium(iii)
 clusters with strong ferromagnetic coupling.
;
_journal_issue                   48
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5161
_journal_page_last               5163
_journal_paper_doi               10.1039/b710732c
_journal_year                    2007
_chemical_formula_sum            'C116 H168 Cl6 N26 O16 V8'
_chemical_formula_weight         2802.98
_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                 96.395(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4394(5)
_cell_length_b                   20.0945(7)
_cell_length_c                   22.9242(8)
_cell_measurement_reflns_used    15694
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9592
_cell_measurement_theta_min      2.6758
_cell_volume                     6610.1(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_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_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction XCalliber 2'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43757
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.4134
_exptl_crystal_size_mid          0.2967
_exptl_crystal_size_min          0.2140
_refine_diff_density_max         1.878
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         11239
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0531
_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^)+(0.1104P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                7499
_reflns_number_total             11239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710732c.txt
_cod_data_source_block           sad1
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7102353