C60-Induced Alkyne Cycloaddition with W(CO)(PhC≡CPh)3
Wang, Shu-Jou; Yeh, Wen-Yann; Organometallics 31 (2012) 6491–; doi:10.1021/om3006933

data_4079344
_publ_section_title
;
 C60-Induced Alkyne Cycloaddition with W(CO)(PhC\\tb CPh)3
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6491
_journal_paper_doi               10.1021/om3006933
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C110 H36 O S2 W'
_chemical_formula_sum            'C110 H36 O S2 W'
_chemical_formula_weight         1621.36
_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-97
_cell_angle_alpha                115.228(3)
_cell_angle_beta                 96.147(3)
_cell_angle_gamma                98.341(3)
_cell_formula_units_Z            2
_cell_length_a                   13.1225(6)
_cell_length_b                   16.4596(8)
_cell_length_c                   17.0700(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3240.7(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.1049
_diffrn_reflns_av_sigmaI/netI    0.2079
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25453
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.912
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green(dark)
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.138
_refine_diff_density_min         -1.751
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         11069
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                6253
_reflns_number_total             11069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3006933_si_001.cif
_cod_data_source_block           a13895
_cod_database_code               4079344