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_4318195
_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_moiety
;
C70, 2 (C49 H33 N5 Zn1), C7 H8, 0.4 (C2 H1 Cl3)
;
_chemical_formula_sum            'C175.8 H74.4 Cl1.2 N10 Zn2'
_chemical_formula_weight         2499.73
_chemical_melting_point          ?
_chemical_name_common            'C70 PyZnTPP toluene C2HCl3'
_chemical_name_systematic
;
  C70 fullerene (pyridino)zinc tetraphenylporphyrinate 
toluene/trichloroethylene solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 92.250(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.763(3)
_cell_length_b                   19.825(2)
_cell_length_c                   20.036(2)
_cell_measurement_reflns_used    127
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      19.28
_cell_measurement_theta_min      2.97
_cell_volume                     12210(2)
_computing_cell_refinement       'SMART (Bruker)'
_computing_data_collection       'SMART (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(1)
_diffrn_measured_fraction_theta_full 0.816
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\w scan'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.1548
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18375
_diffrn_reflns_theta_full        29.01
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5118
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.112
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         13269
_refine_ls_number_restraints     764
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1875
_refine_ls_R_factor_gt           0.1165
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1890P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3147
_refine_ls_wR_factor_ref         0.3511
_reflns_number_gt                5718
_reflns_number_total             13269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011312l_3.cif
_cod_data_source_block           70z
_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 'Monoclinic' changed to 'monoclinic'
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_original_formula_sum        'C175.80 H74.40 Cl1.20 N10 Zn2'
_cod_database_code               4318195