Magnetic Properties after Irradiation of 1:4 Complexes Consisting of CoX2, X = NCS-, Cl-, and NCO-, and Phenylpyridyldiazomethane in Dilute Frozen Solutions: Axial Ligand Effect in Heterospin Single-Molecule Magnets
Satoru Karasawa; Noboru Koga; Inorganic Chemistry 50 (2011) 5186–5195; doi:10.1021/ic200482y

data_4325283
_publ_section_title
;
 Magnetic Properties after Irradiation of 1:4 Complexes Consisting of
 CoX2, X = NCS-, Cl-, and NCO-, and Phenylpyridyldiazomethane in Dilute
 Frozen Solutions: Axial Ligand Effect in Heterospin Single-Molecule
 Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5186
_journal_page_last               5195
_journal_paper_doi               10.1021/ic200482y
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C64 H68 Cl2 Co N12 '
_chemical_formula_sum            'C64 H68 Cl2 Co N12'
_chemical_formula_weight         1135.16
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.6865(10)
_cell_length_b                   22.1370(19)
_cell_length_c                   23.058(2)
_cell_measurement_reflns_used    18345
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     5965.2(9)
_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    SHELXS97
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.858
_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  0.136
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47531
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       unknown
_exptl_crystal_F_000             2388.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5859
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1669P)^2^+5.0043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3033
_reflns_number_gt                3219
_reflns_number_total             5859
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic200482y_si_002_2.cif
_cod_data_source_block           '_terttert'
_cod_original_formula_sum        'C64 H68 Cl2 Co N12 '
_cod_database_code               4325283