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_4509187
_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
'C60, 2(C60 -), 2(C36 H44 N4 ZN), 2(C10 H23 N2 S +), 2(C6 H4 CL2)'
_chemical_formula_sum            'C284 H142 Cl4 N12 S2 Zn2'
_chemical_formula_weight         4058.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_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                 103.466(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.1770(15)
_cell_length_b                   15.2180(10)
_cell_length_c                   29.833(2)
_cell_measurement_reflns_used    22596
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     8908.5(11)
_computing_cell_refinement       MAC-DENZO
_computing_data_collection       MAC-DENZO
_computing_data_reduction        MAC-DENZO
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 0.08
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'MAC-Science Image Plate'
_diffrn_measurement_method
'Image plate 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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            18370
_diffrn_reflns_theta_full        27.31
_diffrn_reflns_theta_max         27.31
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.8822
_exptl_absorpt_correction_T_min  0.8143
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4180
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1678
_refine_ls_number_reflns         9664
_refine_ls_number_restraints     31307
_refine_ls_restrained_S_all      0.510
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1210P)^2^+41.2369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2158
_reflns_number_gt                8950
_reflns_number_total             9664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8010184sup1.cif
_cod_data_source_block           ZnOEP_C60_DMETEP
_cod_original_cell_volume        8908.4(11)
_cod_database_code               4509187