Synthetic and magnetic studies of a dodecanuclear cobalt wheel
Brechin, Euan K.; Cador, Olivier; Caneschi, Andrea; Cadiou, Cyril; Harris, Steven G.; Parsons, Simon; Vonci, Michele; Winpenny, Richard E. P.; Chemical Communications  (2002) 1860–; doi:10.1039/b205721m

data_7111240
_publ_section_title
;
 Synthetic and magnetic studies of a dodecanuclear cobalt wheel
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1860
_journal_paper_doi               10.1039/b205721m
_journal_year                    2002
_chemical_formula_sum            'C144 H208.43 Cl12 Co12 N12 O59.22'
_chemical_formula_weight         4187.69
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.094(3)
_cell_length_b                   23.094(3)
_cell_length_c                   64.051(18)
_cell_measurement_reflns_used    72
_cell_measurement_temperature    220.0(2)
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      8
_cell_volume                     29584(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220.0(2)
_diffrn_measurement_method       Omega-2theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1448
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4321
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             12949
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.993
_refine_ls_goodness_of_fit_obs   1.188
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4320
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.010
_refine_ls_restrained_S_obs      1.175
_refine_ls_R_factor_all          0.1659
_refine_ls_R_factor_obs          0.0895
_refine_ls_shift/esd_max         0.063
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1131P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2478
_refine_ls_wR_factor_obs         0.2018
_reflns_number_observed          2182
_reflns_number_total             4321
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b205721msup1.cif
_cod_data_source_block           12coac_p
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1131P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1131P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        29583.9(99)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7111240