Synthesis and Structure of Multicomponent Crystals of Fullerenes and Metal Tetraarylporphyrins
Dmitri V. Konarev; Andrey Yu. Kovalevsky; Xue Li; Ivan S. Neretin; Alexey L. Litvinov; Natal'ya V. Drichko; Yury L. Slovokhotov; Philip Coppens; Rimma N. Lyubovskaya; Inorganic Chemistry 41 (2002) 3638–3646; doi:10.1021/ic011312l

data_4318196
_publ_section_title
;
 Synthesis and Structure of Multicomponent Crystals of Fullerenes and
 Metal Tetraarylporphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3638
_journal_page_last               3646
_journal_paper_doi               10.1021/ic011312l
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C108 H36 Co N4 O4'
_chemical_formula_weight         1512.34
_chemical_melting_point          ?
_chemical_name_common            'CoTMPP C60'
_chemical_name_systematic
;
  C60 fullerene cobalt tetrakis(4-methoxy-phenyl)porphyrinate
;
_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                90.6170(10)
_cell_angle_beta                 110.3760(10)
_cell_angle_gamma                96.7200(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1109(7)
_cell_length_b                   15.3467(8)
_cell_length_c                   16.4652(8)
_cell_measurement_reflns_used    723
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      1
_cell_volume                     3079.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.1166
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34453
_diffrn_reflns_theta_full        30.14
_diffrn_reflns_theta_max         30.14
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.8707
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1542
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.287
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1058
_refine_ls_number_reflns         15864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                9011
_reflns_number_total             15864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011312l_4.cif
_cod_data_source_block           dima11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318196