Design of Molecular and Ionic Complexes of Fullerene C60with Metal(II) Octaethylporphyrins, MIIOEP (M = Zn, Co, Fe, and Mn) Containing Coordination M−N(ligand) and M−C(C60−) Bonds
Konarev, Dmitri V.; Khasanov, Salavat S.; Saito, Gunzi; Lyubovskaya, Rimma N.; Crystal Growth & Design 9 (2009) 1170–; doi:10.1021/cg8010184

data_4509183
_publ_section_title
;
 Design of Molecular and Ionic Complexes of Fullerene C60with Metal(II)
 Octaethylporphyrins, MIIOEP (M = Zn, Co, Fe, and Mn) Containing
 Coordination M&#x2212;N(ligand) and M&#x2212;C(C60&#x2212;) Bonds
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1170
_journal_paper_doi               10.1021/cg8010184
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety
'C36 H44 N4 Mn, (C7 H15 N2 1+), (c60 1-), 0.875(C7 H5 N), 0.125(C6 H4 Cl2)'
_chemical_formula_sum            'C109.88 H63.88 Cl0.25 Mn N6.88'
_chemical_formula_weight         1544.11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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                   26.170(1)
_cell_length_b                   17.901(1)
_cell_length_c                   15.026(1)
_cell_measurement_reflns_used    27111
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4
_cell_volume                     7039.2(7)
_computing_cell_refinement       MAC-DENZO
_computing_data_collection       MAC-DENZO
_computing_data_reduction        MAC-DENZO
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.08
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'MAC_Science Image Plate diffractometer'
_diffrn_measurement_method       'oscillation pattern reflections integration'
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26506
_diffrn_reflns_theta_full        26.81
_diffrn_reflns_theta_max         26.81
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.9253
_exptl_absorpt_correction_T_min  0.8798
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 reflections integration procedure incorporates scaling procedures that takes
 into account absorption corrections too; in case of low absorption crystals it 
 works well
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3202
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1396
_refine_ls_number_reflns         7730
_refine_ls_number_restraints     8770
_refine_ls_restrained_S_all      0.746
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+3.1122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                6793
_reflns_number_total             7730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8010184sup1.cif
_cod_data_source_block           MnOEP_MDABCO+_C60-
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               4509183