Synthetic Applications with Use of a Silica-Supported Alkyne Metathesis Catalyst
Hyeon Mo Cho; Haim Weissman; Jeffrey S. Moore; Journal of Organic Chemistry 73 (2008) 4256–4258; doi:10.1021/jo8003919

data_4023448
_publ_contact_author
; 
Scott R. Wilson 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_contact_author_email       srwilson@uiuc.edu
_publ_contact_author_fax         '1  217 244 8068'
_publ_contact_author_phone       '1  217 244 1708'
_publ_section_title
;
 Synthetic Applications with Use of a Silica-Supported
 Alkyne Metathesis Catalyst
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4256
_journal_page_last               4258
_journal_paper_doi               10.1021/jo8003919
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C60 H84 O6'
_chemical_formula_sum            'C60 H84 O6'
_chemical_formula_weight         901.27
_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
_audit_update_record
; 
2006-04-06   text and data added, srw 
;
_cell_angle_alpha                104.861(3)
_cell_angle_beta                 97.562(3)
_cell_angle_gamma                97.425(3)
_cell_formula_units_Z            4
_cell_length_a                   8.4210(9)
_cell_length_b                   23.793(3)
_cell_length_c                   28.702(3)
_cell_measurement_reflns_used    4658
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.03
_cell_measurement_theta_min      2.49
_cell_volume                     5429.8(11)
_computing_cell_refinement       'SAINT V6.22 (Bruker, 2001)'
_computing_data_collection       'APEX2 V1.0-27 (Bruker, 2004)'
_computing_data_reduction        'SAINT V6.22 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL V6.12 (Bruker, 2001)'
_computing_publication_material  'XCIF (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ga63ja
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_sigmaI/netI    0.1171
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            69902
_diffrn_reflns_theta_full        25.79
_diffrn_reflns_theta_max         25.79
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9766
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP (Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
_exptl_crystal_id                ga63ja
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 3 0) scattering planes 
roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1637
_refine_ls_number_reflns         20705
_refine_ls_number_restraints     3224
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1960
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0886P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.2078
_reflns_number_gt                8414
_reflns_number_total             20705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8003919-File005.cif
_cod_data_source_block           ga63jsas
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4023448