[60]Fullerene Complexes with Supramolecular Zinc Tetraphenylporphyrin Assemblies: Synthesis, Crystal Structures, and Optical Properties
Litvinov, Aleksey L.; Konarev, Dmitri V.; Kovalevsky, Andrey Yu.; Neretin, Ivan S.; Coppens, Philip; Lyubovskaya, Rimma N.; Crystal Growth & Design 5 (2005) 1807–; doi:10.1021/cg050095m

data_4505138
_publ_section_title
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 [60]Fullerene Complexes with Supramolecular Zinc Tetraphenylporphyrin
 Assemblies:&#x2009; Synthesis, Crystal Structures, and Optical Properties
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_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1807
_journal_paper_doi               10.1021/cg050095m
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C70 H47.5 N7.5 Zn'
_chemical_formula_weight         1059.03
_chemical_melting_point          ?
_chemical_name_common            '[(ZnTPP)2-BPE]-BPE-C6H5CN-C7H8'
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.539(2)
_cell_angle_beta                 89.719(2)
_cell_angle_gamma                73.093(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3466(6)
_cell_length_b                   11.3616(6)
_cell_length_c                   21.5015(11)
_cell_measurement_reflns_used    683
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     2628.0(2)
_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(1)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_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  0.1221
_diffrn_reflns_av_sigmaI/netI    0.1773
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40113
_diffrn_reflns_theta_full        30.40
_diffrn_reflns_theta_max         30.40
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.9498
_exptl_absorpt_correction_T_min  0.9030
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.140
_refine_diff_density_min         -1.974
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    'riding model or ideal CH3 groups'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         14542
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1762
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1091P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.2353
_reflns_number_gt                6511
_reflns_number_total             14542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050095msi20050315_045306.cif
_cod_data_source_block           zntppbpe
_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.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C70 H47.50 N7.50 Zn'
_cod_database_code               4505138