Contingency and Serendipity in the Reactions of Fischer Carbene Complexes with Conjugated Triynes
May Xiao-Wu Jiang; Manish Rawat; William D. Wulff; Journal of the American Chemical Society 126 (2004) 5970–5971; doi:10.1021/ja049836i

data_4112569
_publ_section_title
;
 Contingency and Serendipity in the Reactions of Fischer Carbene Complexes
 with Conjugated Triynes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5970
_journal_page_last               5971
_journal_paper_doi               10.1021/ja049836i
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C17 H13 O2'
_chemical_formula_weight         249.27
_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
_cell_angle_alpha                86.06(3)
_cell_angle_beta                 80.54(3)
_cell_angle_gamma                86.94(3)
_cell_formula_units_Z            2
_cell_length_a                   6.0219(12)
_cell_length_b                   9.4637(19)
_cell_length_c                   11.002(2)
_cell_measurement_temperature    293(2)
_cell_volume                     616.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3938
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.087
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             262
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1139P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                2185
_reflns_number_total             2760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja049836isi20040110_120541.cif
_cod_data_source_block           wu001
_cod_original_cell_volume        616.5(2)
_cod_database_code               4112569