[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_4505132
_publ_section_title
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 [60]Fullerene Complexes with Supramolecular Zinc Tetraphenylporphyrin
 Assemblies:&#x2009; Synthesis, Crystal Structures, and Optical Properties
;
_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            'C246 H96 N10 Zn2'
_chemical_formula_weight         3322.07
_chemical_melting_point          ?
_chemical_name_common            '[(ZnTPP)2BPy]C60-C7H8'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.042(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2310(13)
_cell_length_b                   49.036(5)
_cell_length_c                   23.027(2)
_cell_measurement_reflns_used    467
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     14930(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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.2393
_diffrn_reflns_av_sigmaI/netI    0.2091
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            154110
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.9960
_exptl_absorpt_correction_T_min  0.8575
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6808
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.318
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.00062(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    'riding model or ideal CH3 groups'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2217
_refine_ls_number_reflns         26324
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.2260
_refine_ls_R_factor_gt           0.1112
_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^)+(0.1825P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2706
_refine_ls_wR_factor_ref         0.3349
_reflns_number_gt                10038
_reflns_number_total             26324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050095msi20050315_045306.cif
_cod_data_source_block           zntppbpyc60
_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
'Monoclinic' changed to 'monoclinic' 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 
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_cod_original_cell_volume        14930(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4505132