Effect of the Co‒C(C60−) bond formation on magnetic properties of the ionic complex {cryptand[2,2,2]·(Na+)}·{CoIITPP·(C60−)}·(C6H4Cl2)2
Konarev, Dmitri V.; Khasanov, Salavat S.; Otsuka, Akihiro; Saito, Gunzi; Lyubovskaya, Rimma N.; Dalton Transactions  (2009) 6416–6420; doi:10.1039/b904293h

data_7001799
_publ_section_title
;
 Effect of the Co--C(C60&#x2212;) bond formation on magnetic properties
 of the ionic complex
 {cryptand[2,2,2]&#x00B7;(Na+)}&#x00B7;{CoIITPP&#x00B7;(C60&#x2212;)}&#x00B7;(C6H4Cl2)2
;
_journal_issue                   32
_journal_name_full               'Dalton Transactions'
_journal_page_first              6416
_journal_page_last               6420
_journal_paper_doi               10.1039/b904293h
_journal_year                    2009
_chemical_formula_moiety
'C60, C44 H28 N4 Co1, C18 H36 O6 N2 Na1, 2(C6 H4 Cl2)'
_chemical_formula_sum            'C134 H72 Cl4 Co N6 Na O6'
_chemical_formula_weight         2085.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6600(10)
_cell_length_b                   20.1340(10)
_cell_length_c                   25.1690(10)
_cell_measurement_reflns_used    41542
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     9456.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34543
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.8972
_exptl_absorpt_correction_T_min  0.8663
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.518(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2005
_refine_ls_number_reflns         18499
_refine_ls_number_restraints     8937
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1420P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2078
_reflns_number_gt                12864
_reflns_number_total             18499
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b904293h.txt
_cod_data_source_block           CoTPP_Cryptand[2,2,2]Na_C60_250_K
_cod_database_code               7001799