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_4112568
_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            'C38 H49 O2'
_chemical_formula_weight         537.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.110(3)
_cell_length_b                   12.268(3)
_cell_length_c                   19.150(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3029.5(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.1234
_diffrn_reflns_av_sigmaI/netI    0.1324
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31737
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.070
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             1172
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1957
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2259
_reflns_number_gt                3243
_reflns_number_total             7436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja049836isi20040110_120521.cif
_cod_data_source_block           wu003
_cod_original_cell_volume        3029.3(11)
_cod_database_code               4112568