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_4333177
_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 ZN1), C6 H14 N2, 2(C60), 4(C6 H5 CL1)'
_chemical_formula_sum            'C238 H90 Cl4 N10 Zn2'
_chemical_formula_weight         3361.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.794(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0420(10)
_cell_length_b                   30.708(2)
_cell_length_c                   18.1860(10)
_cell_measurement_reflns_used    5327
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.31
_cell_volume                     7545.8(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       '\f scans'
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43727
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.9133
_exptl_absorpt_correction_T_min  0.8368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1708
_refine_ls_number_reflns         18697
_refine_ls_number_restraints     10003
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0597
_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^)+(0.1134P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1871
_reflns_number_gt                12800
_reflns_number_total             18697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061628zsup2.cif
_cod_data_source_block           sn013
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

 Adding full bibliography for 4333176--4333177.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4333177