Coordination of fullerene C60 and benzonitrile to iron(ii) tetraphenylporphyrin in the FeIITPP·C60·(C6H4Cl2)2·(C6H14)0.5 and FeIITPP·(C6H5CN)2 complexes
Konarev, Dmitri V.; Khasanov, Salavat S.; Faraonov, Maxim A.; Lyubovskaya, Rimma N.; CrystEngComm 14 (2012) 4350–; doi:10.1039/c2ce25295c

data_7208117
_publ_section_title
;
 Coordination of fullerene C60 and benzonitrile to iron(ii)
 tetraphenylporphyrin in the
 FeIITPP&#x00B7;C60&#x00B7;(C6H4Cl2)2&#x00B7;(C6H14)0.5 and
 FeIITPP&#x00B7;(C6H5CN)2 complexes
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4350
_journal_paper_doi               10.1039/c2ce25295c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety
'C60, C44 H28 N4 Fe1, (C6 H4 Cl2)2, (C6 H14)0.5'
_chemical_formula_sum            'C119 H43 Cl4 Fe N4'
_chemical_formula_weight         1726.22
_chemical_name_common            'synthesis as described'
_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_date
;
'Thu Nov 03 17:48:48 2011'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_cell_angle_alpha                67.343(5)
_cell_angle_beta                 84.739(4)
_cell_angle_gamma                77.298(4)
_cell_formula_units_Z            2
_cell_length_a                   14.3386(7)
_cell_length_b                   16.8561(9)
_cell_length_c                   16.9461(9)
_cell_measurement_reflns_used    12256
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     3687.1(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.858
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45272
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1758
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.525
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1478
_refine_ls_number_reflns         19378
_refine_ls_number_restraints     8702
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1238P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2142
_reflns_number_gt                12345
_reflns_number_total             19378
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce25295c.txt
_cod_data_source_block           FeTPP_C60_2C6H4Cl2_0.5C6H14_150K
_cod_original_cell_volume        3687.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208117