[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_4505133
_publ_section_title
;
 [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_moiety
'C60, 2(C44 H28 N4 Zn), 0.5(C40H26N8), 1.75(C7H5N)'
_chemical_formula_sum            'C180.25 H77.75 N13.75 Zn2'
_chemical_formula_weight         2566.55
_chemical_name_common            '[60]fullerene ZnTPP TPyP clathrate'
_chemical_name_systematic
; 
 [60]fullerene zinc tetraphenylporphyrinate tetra(4-pyridyl)porphyrine
 clathrate
;
_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
_cell_angle_alpha                90.344(2)
_cell_angle_beta                 105.864(2)
_cell_angle_gamma                96.447(2)
_cell_formula_units_Z            2
_cell_length_a                   16.6488(10)
_cell_length_b                   19.0749(11)
_cell_length_c                   21.5917(13)
_cell_measurement_temperature    110(2)
_cell_volume                     6549.3(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measurement_device       'Bruker SMART 6K'
_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  0.0749
_diffrn_reflns_av_sigmaI/netI    0.2796
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51690
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       plate
_exptl_crystal_F_000             2631
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.868
_refine_ls_goodness_of_fit_obs   1.251
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1680
_refine_ls_number_reflns         27934
_refine_ls_number_restraints     1319
_refine_ls_restrained_S_all      1.024
_refine_ls_restrained_S_obs      1.471
_refine_ls_R_factor_all          0.2379
_refine_ls_R_factor_obs          0.0842
_refine_ls_shift/esd_max         0.009
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1015P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2666
_refine_ls_wR_factor_obs         0.1959
_reflns_number_observed          11117
_reflns_number_total             35781
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cg050095msi20050315_045306.cif
_cod_data_source_block           chg
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1015P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1015P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505133