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_4107502
_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         +81-92-642-6590
_publ_contact_author_name        'Noboru Koga'
_publ_contact_author_phone       +81-92-642-6590
_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         'C62 H68 Co N10 O4 S2 '
_chemical_formula_sum            'C62 H68 Co N10 O4 S2'
_chemical_formula_weight         1140.34
_chemical_name_systematic
;
tert-butylphenyl)-N-oxylamino}pyridine]di(thiocyanato-N)cobalt(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2006-12-26
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 129.7325(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   17.0307(11)
_cell_length_b                   21.0325(13)
_cell_length_c                   10.8981(8)
_cell_measurement_reflns_used    12452
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      3.1
_cell_volume                     3002.1(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.107
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24397
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
     Higashi, T. (1995). Program for Absorption Correction.
     Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       needle
_exptl_crystal_F_000             1202.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.83
_refine_ls_extinction_coef       0.0029(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5586
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0617P)^2^+2.5488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1720
_reflns_number_gt                3149
_reflns_number_total             5586
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0767579-file004.cif
_cod_data_source_block           '_061020tBuPhNOpyCoNCS'
_cod_original_cell_volume        3002.1(3)
_cod_original_formula_sum        'C62 H68 Co N10 O4 S2 '
_cod_database_code               4107502