Interaction of Curved and Flat Molecular Surfaces. The Structures of Crystalline Compounds Composed of Fullerene (C60, C60O, C70, and C120O) and Metal Octaethylporphyrin Units
Marilyn M. Olmstead; David A. Costa; Kalyani Maitra; Bruce C. Noll; Shane L. Phillips; Pamela M. Van Calcar; Alan L. Balch; Journal of the American Chemical Society 121 (1999) 7090–7097; doi:10.1021/ja990618c

data_4116472
_publ_contact_author
; Dr. Alan L. Balch
  Department of Chemistry
  University of California
  Davis, CA 95616
  USA
;
_publ_contact_author_email       balch@indigo.ucdavis.edu
_publ_contact_author_fax         530-752-8995
_publ_contact_author_phone       530-752-0941
_publ_section_title
;
 Interaction of Curved and Flat Molecular Surfaces. The Structures of
 Crystalline Compounds Composed of Fullerene (C60, C60O, C70, and C120O)
 and Metal Octaethylporphyrin Units
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7090
_journal_page_last               7097
_journal_paper_doi               10.1021/ja990618c
_journal_volume                  121
_journal_year                    1999
_chemical_formula_moiety         C70,Co(OEP),C6H6,CHCl3
_chemical_formula_sum            'C113 H50 Cl3 Co N4'
_chemical_formula_weight         1628.85
_chemical_name_common            C~70~^.^Co(OEP)^.^CHCl~3~^.^benzene
_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_method           SHELXL
_cell_angle_alpha                89.8790(10)
_cell_angle_beta                 87.4520(10)
_cell_angle_gamma                61.0970(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3590(2)
_cell_length_b                   14.6280(2)
_cell_length_c                   18.7817(2)
_cell_measurement_reflns_used    5961
_cell_measurement_temperature    156(2)
_cell_measurement_theta_max      60.93
_cell_measurement_theta_min      0
_cell_volume                     3449.32(8)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXTL v. 5 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL v. 5 (Sheldrick, 1994)'
_diffrn_ambient_temperature      156(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       '0.3 \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19760
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        'no decay observed'
_diffrn_standards_number         '50 frames remeasured on completion'
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H., Acta Cryst. (1995). A51, 33-38'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       plate
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.443
_refine_diff_density_min         -2.060
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_goodness_of_fit_obs   1.251
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         11915
_refine_ls_number_restraints     1648
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.155
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_obs          0.1019
_refine_ls_shift/esd_max         -0.148
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1352P)^2^+11.6514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3097
_refine_ls_wR_factor_obs         0.2549
_reflns_number_observed          6904
_reflns_number_total             12036
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja990618c_4.cif
_cod_data_source_block           bc98
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1352P)^2^+11.6514P] 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^)+(0.1352P)^2^+11.6514P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4116472