A mixed-valence Co7 single-molecule magnet with C3 symmetry.
Ferguson, Alan; Parkin, Andrew; Sanchez-Benitez, Javier; Kamenev, Konstantin; Wernsdorfer, Wolfgang; Murrie, Mark; Chemical communications (Cambridge, England)  (2007) 3473–3475; doi:10.1039/b706238a

data_7102095
_publ_section_title
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 A mixed-valence Co7 single-molecule magnet with C3 symmetry.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3473
_journal_page_last               3475
_journal_paper_doi               10.1039/b706238a
_journal_year                    2007
_chemical_formula_moiety         'C33 H105 Co7 N11 O49.5'
_chemical_formula_sum            'C33 H105 Co7 N11 O49.5'
_chemical_formula_weight         1852.8
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-02-06
_audit_creation_method           CRYSTALS_ver_12.83
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   19.3410(3)
_cell_length_b                   19.3410(3)
_cell_length_c                   11.5145(4)
_cell_measurement_reflns_used    8235
_cell_measurement_temperature    100
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     3730.21(15)
_computing_cell_refinement       SAINT
_computing_data_collection       'APEX II (Bruker ,2004)'
_computing_data_reduction        'SAINT (Bruker ,2004)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5120
_diffrn_reflns_theta_full        26.440
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_min         1.216
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_description       rod
_exptl_crystal_F_000             1562.000
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.65
_refine_ls_extinction_coef       11(3)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         5120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.002016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 4.08P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0976
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0976
_reflns_limit_h_max              12
_reflns_limit_h_min              -24
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3411
_reflns_number_total             5120
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            b706238a.txt
_cod_data_source_block           Co7cluster
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_sg_symbol_H-M      'P -3 '
_cod_database_code               7102095