Crystal Design of Monometallic Single-Molecule Magnets Consisting of Cobalt-Aminoxyl Heterospins
Shinji Kanegawa; Satoru Karasawa; Masataka Maeyama; Motohiro Nakano; Noboru Koga; Journal of the American Chemical Society 130 (2008) 3079–3094; doi:10.1021/ja0767579

data_4107503
_publ_contact_author_address
;Graduate School of Pharmaceutical Sciences
 Kyushu University
 3-1-1 Maidashi, Higashi-ku, Fukuoka
 Japan
;
_publ_contact_author_email       koga@fc.phar.kyushu-u.ac.jp
_publ_contact_author_fax         +81-642-6590
_publ_contact_author_name        'Noboru Koga'
_publ_contact_author_phone       +81-642-6590
_publ_section_title
;
 Crystal Design of Monometallic Single-Molecule Magnets Consisting of
 Cobalt-Aminoxyl Heterospins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3079
_journal_page_last               3094
_journal_paper_doi               10.1021/ja0767579
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C102 H152 Co N10 O6 S2 '
_chemical_formula_sum            'C102 H152 Co N10 O6 S2'
_chemical_formula_weight         1737.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2006-10-14
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                75.475(2)
_cell_angle_beta                 83.843(2)
_cell_angle_gamma                83.886(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1796(8)
_cell_length_b                   12.5417(9)
_cell_length_c                   20.2773(15)
_cell_measurement_reflns_used    11975
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     2483.1(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.099
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24516
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       unknown
_exptl_crystal_F_000             941.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.14
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     623
_refine_ls_number_reflns         4080
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0134Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2415
_reflns_number_gt                4080
_reflns_number_total             11266
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0767579-file005.cif
_cod_data_source_block           '_TBBNOPyCoSCN'
_cod_original_formula_sum        'C102 H152 Co N10 O6 S2 '
_cod_database_code               4107503