Magnetic and Structural Transitions at Dimerization of C60. -in Ionic Fullerene Complexes with Metalloporphyrins: {(TMP+)2.MIITPP}.(C60-)2.(C6H4Cl2)2.(C6H5CN)2 (M = Zn and Mn)
Dmitri V. Konarev; Salavat S. Khasanov; Guzeliya R. Mukhamadieva; Leokadia V. Zorina; Akihiro Otsuka; Hideki Yamochi; Gunzi Saito; Rimma N. Lyubovskaya; Inorganic Chemistry 49 (2010) 3881–3887; doi:10.1021/ic100061e

data_4315313
_publ_contact_author_address
;
Institute of Problems of Chemical Physics, RAS,
Chernogolovka, 142432, Russia
;
_publ_contact_author_email       konarev@icp.ac.ru
_publ_contact_author_name        'Konarev, Dmitri V.'
_publ_section_title
;
 Magnetic and Structural Transitions at Dimerization of C60. -in Ionic
 Fullerene Complexes with Metalloporphyrins:
 {(TMP+)2.MIITPP}.(C60-)2.(C6H4Cl2)2.(C6H5CN)2 (M = Zn and Mn)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3881
_journal_page_last               3887
_journal_paper_doi               10.1021/ic100061e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'(C60)2, C44 H28 N4 Mn1, (C7 H17 N2)2, (C6 H4 CL2)2, (C7 H5 N1)2'
_chemical_formula_sum            'C204 H80 Cl4 Mn N10'
_chemical_formula_weight         2867.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Tue Dec 15 13:45:13 2009'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_cell_angle_alpha                90.173(4)
_cell_angle_beta                 109.828(4)
_cell_angle_gamma                89.514(5)
_cell_formula_units_Z            4
_cell_length_a                   28.5037(13)
_cell_length_b                   15.3623(6)
_cell_length_c                   30.1121(13)
_cell_measurement_reflns_used    30059
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8944
_cell_measurement_theta_min      2.8631
_cell_volume                     12403.4(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_molecular_graphics    'WinGX (L.J. Farrugia, 1999)'
_computing_publication_material  'WinGX (L.J. Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (A. Altomare et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            54511
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5868
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2802
_refine_ls_number_reflns         30499
_refine_ls_number_restraints     3736
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1012P)^2^+18.5569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                24854
_reflns_number_total             30499
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic100061e_si_001.cif
_cod_data_source_block           MnTPP_C60_TMP_100K
_cod_original_cell_volume        12403.4(9)
_cod_original_formula_sum        'C204 H80 Cl4 Mn1 N10'
_cod_database_code               4315313