Triple Scission of a Six-Membered Ring on the Surface of C60 via Consecutive Pericyclic Reactions and Oxidative Cobalt Insertion
María-José Arce; Argimiro L. Viado; Yi-Zhong An; Saeed I. Khan; Yves Rubin; Journal of the American Chemical Society 118 (1996) 3775–3776; doi:10.1021/ja9601200

data_4117141
_publ_contact_author
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Rubin, Yves F.                                                                
Department of Chemistry and Biochemistry,                                     
University of California,                                                     
Los Angeles, CA 90095-1569.  USA                                              
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_publ_contact_author_email       rubin@chem.ucla.edu
_publ_contact_author_fax         310-206-4038
_publ_contact_author_phone       310-206-2338
_publ_section_title
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 Triple Scission of a Six-Membered Ring on the Surface of C60 via
 Consecutive Pericyclic Reactions and Oxidative Cobalt Insertion
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3775
_journal_page_last               3776
_journal_paper_doi               10.1021/ja9601200
_journal_volume                  118
_journal_year                    1996
_chemical_formula_sum            'C76 H17 Co'
_chemical_formula_weight         988.90
_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_primary     direct
_audit_creation_date             96-1-18
_audit_creation_method           'JOURNAL(UCLA crystallographic package)'
_cell_angle_alpha                90
_cell_angle_beta                 111.53(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.00(1)
_cell_length_b                   13.53(1)
_cell_length_c                   19.95(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    156
_cell_measurement_theta_max      10.2
_cell_measurement_theta_min      4.6
_cell_volume                     3766(4)
_computing_cell_refinement       'LEAST (UCLA crystallographic package)'
_computing_data_reduction        'REDUCE (UCLA crystallographic package)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'ORFFE(UCLA crystallographic package)'
_computing_structure_refinement  'ORFLS (UCLA crystallographic package)'
_computing_structure_solution    'SHELX86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      156
_diffrn_measurement_device       'Picker (Crystal Logic)'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_detector       scintillation
_diffrn_radiation_detector_dtime 3.5
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed  tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
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_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.1
_diffrn_standards_decay_%        -2.5
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_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma w=1/(\s^2^(F~o~))'
_refine_ls_wR_factor_obs         0.081
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              -28
_reflns_number_observed          3681
_reflns_number_total             10946
_reflns_observed_criterion       'I > 3 sigma(I)'
_cod_data_source_file            ja9601200.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_cell_volume        3767(4)
_cod_original_formula_sum        'C76 H17 Co1 '
_cod_database_code               4117141