Formation of monometallic single-molecule magnets with an Stotal value of 3/2 in diluted frozen solution
Karasawa, Satoru; Yoshihara, Daisuke; Watanabe, Natsuki; Nakano, Motohiro; Koga, Noboru; Dalton Transactions  (2008) 1418–1420; doi:10.1039/b800087p

data_7003828
_publ_section_title
;
 Formation of monometallic single-molecule magnets with an Stotal value
 of 3/2 in diluted frozen solution
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              1418
_journal_page_last               1420
_journal_paper_doi               10.1039/b800087p
_journal_year                    2008
_chemical_formula_moiety         'C27 H32 Co N8 O S2 '
_chemical_formula_sum            'C27 H32 Co N8 O S2'
_chemical_formula_weight         607.66
_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'
_cell_angle_alpha                115.1366(17)
_cell_angle_beta                 90.7389(17)
_cell_angle_gamma                113.5048(18)
_cell_formula_units_Z            2
_cell_length_a                   11.8634(7)
_cell_length_b                   12.1032(9)
_cell_length_c                   12.5051(8)
_cell_measurement_reflns_used    8341
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1454.24(17)
_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    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.815
_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  0.062
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9059
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             634.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.99
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5388
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0613P)^2^+7.3420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2128
_reflns_number_gt                3724
_reflns_number_total             5388
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b800087p.txt
_cod_data_source_block           '_[CoBAMP(NCS)2D1py]'
_cod_original_formula_sum        'C27 H32 Co N8 O S2 '
_cod_database_code               7003828