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_7003827
_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         'C40 H38 Co F12 N6 O4 '
_chemical_formula_sum            'C40 H38 Co F12 N6 O4'
_chemical_formula_weight         953.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.7170(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.1742(7)
_cell_length_b                   21.3708(15)
_cell_length_c                   18.4941(11)
_cell_measurement_reflns_used    14480
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     4324.4(5)
_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    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.812
_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  0.069
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14589
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.86
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1948.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8038
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0589P)^2^+9.1773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                4700
_reflns_number_total             8038
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b800087p.txt
_cod_data_source_block           '_[Co(hfpip)2(4NOpy)2]'
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C40 H38 Co F12 N6 O4 '
_cod_database_code               7003827