Ionic and neutral C60 complexes with coordination assemblies of metal tetraphenylporphyrins, MIITPP2.DMP (M=Mn, Zn). Coexistence of (C60-)2 dimers bonded by one and two single bonds in the same compound.
Konarev, Dmitri V.; Khasanov, Salavat S.; Saito, Gunzi; Otsuka, Akihiro; Lyubovskaya, Rimma N.; Inorganic chemistry 46 (2007) 7601–7609; doi:10.1021/ic061628z

data_4333176
_publ_section_title
;
 Ionic and neutral C60 complexes with coordination assemblies of metal
 tetraphenylporphyrins, MIITPP2.DMP (M=Mn, Zn). Coexistence of (C60-)2
 dimers bonded by one and two single bonds in the same compound.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7601
_journal_page_last               7609
_journal_paper_doi               10.1021/ic061628z
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'2(C44 H28 N4 MN1), C6 H14 N2, C120-, 2(C10 H23 N2 S1-), 5(C6 H4 CL2)'
_chemical_formula_sum            'C264 H136 Cl10 Mn2 N14 S2'
_chemical_formula_weight         4032.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.668(2)
_cell_angle_beta                 108.425(2)
_cell_angle_gamma                94.286(2)
_cell_formula_units_Z            1
_cell_length_a                   14.2060(5)
_cell_length_b                   15.2780(5)
_cell_length_c                   21.8810(7)
_cell_measurement_reflns_used    23942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     4489.9(3)
_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 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'MAC_Science Image Plate diffractometer'
_diffrn_measurement_method       'oscillation pattern raflections 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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34675
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.9270
_exptl_absorpt_correction_T_min  0.8309
_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    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2070
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1698
_refine_ls_number_reflns         18906
_refine_ls_number_restraints     13692
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0858P)^2^+7.6043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                16912
_reflns_number_total             18906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061628zsup1.cif
_cod_data_source_block           sk211
_cod_depositor_comments
'Adding full bibliography for 4333176--4333177.cif.'
_cod_database_code               4333176