C60-induced alkyne-alkyne coupling and alkyne scission reactions of tungsten tris(diphenylacetylene) complex
Wen-Yann Yeh; Chem.Commun. 47 (2011) 1506–; doi:10.1039/c0cc04034g

data_7105894
_publ_section_title
;
 C60-induced alkyne-alkyne coupling and alkyne scission reactions of
 tungsten tris(diphenylacetylene) complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              1506
_journal_paper_doi               10.1039/c0cc04034g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C209 H66 N2 S2 W2'
_chemical_formula_sum            'C209 H66 N2 S2 W2'
_chemical_formula_weight         3036.46
_chemical_name_systematic
;
?
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.749(2)
_cell_angle_beta                 90.420(2)
_cell_angle_gamma                104.5030(10)
_cell_formula_units_Z            2
_cell_length_a                   14.4291(11)
_cell_length_b                   19.7374(15)
_cell_length_c                   23.9430(18)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     6396.1(8)
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.1128
_diffrn_reflns_av_sigmaI/netI    0.1493
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
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_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  0.9279
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3028
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1338
_refine_ls_number_reflns         21999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.726
_refine_ls_R_factor_all          0.1042
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_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1460P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                13233
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04034G.TXT
_cod_data_source_block           a11045
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