Synthesis and crystal structure of a new supramolecular complex: [(ZnTPP)2Prz]�C60�5.34C7H8�0.66C6H5CNElectronic supplementary information (ESI) available: charaterisation for compound 1. See http://www.rsc.org/suppdata/ce/b3/b303415a/
Litvinov, Aleksey L.; Konarev, Dmitri V.; Kovalevsky, Andrey Yu.; Coppens, Philip; Lyubovskaya, Rimma N.; CrystEngComm 5 (2003) 137–; doi:10.1039/b303415a

data_7204644
_publ_section_title
;
 Synthesis and crystal structure of a new supramolecular complex:
 [(ZnTPP)2Prz]&#xFFFD;C60&#xFFFD;5.34C7H8&#xFFFD;0.66C6H5CNElectronic
 supplementary information (ESI) available: charaterisation for
 compound 1. See http://www.rsc.org/suppdata/ce/b3/b303415a/
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              137
_journal_paper_doi               10.1039/b303415a
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C190.5 H98.02 N10.66 Zn2'
_chemical_formula_weight         2666.80
_chemical_melting_point          ?
_chemical_name_common
;bis-(tetraphenylporphirinate Zn(ii))pyrazine fullerene
molecular complex
;
_chemical_name_systematic
; 
bis-(tetraphenylporphirinate Zn(II))pyrazine fullerene molecular complex 
;
_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-97
_cell_angle_alpha                85.67
_cell_angle_beta                 84.58
_cell_angle_gamma                88.38
_cell_formula_units_Z            2
_cell_length_a                   13.3658(2)
_cell_length_b                   19.5386(3)
_cell_length_c                   24.7121(4)
_cell_measurement_reflns_used    876
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     6404.90(17)
_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 0.918
_diffrn_measured_fraction_theta_max 0.918
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            115208
_diffrn_reflns_theta_full        29.68
_diffrn_reflns_theta_max         29.68
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.8786
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pizm
_exptl_crystal_F_000             2751
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1816
_refine_ls_number_reflns         33340
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0978P)^2^+7.6655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                26069
_reflns_number_total             33340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303415a.txt
_cod_data_source_block           znpyraz
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/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_enum 1555 2011-01-17 13:19:09Z saulius 

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 
;
_cod_original_cell_volume        6405.0(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C190.50 H98.02 N10.66 Zn2'
_cod_database_code               7204644