Hydrohalogenative aromatization of multiynes promoted by ruthenium alkylidene complexes.
Karmakar, Rajdip; Wang, Kung-Pern; Yun, Sang Young; Mamidipalli, Phani; Lee, Daesung; Organic & biomolecular chemistry 14 (2016) 4782–4788; doi:10.1039/c6ob00524a

data_7155095
_publ_section_title
;
 Hydrohalogenative aromatization of multiynes promoted by ruthenium
 alkylidene complexes.
;
_journal_issue                   21
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4782
_journal_page_last               4788
_journal_paper_doi               10.1039/c6ob00524a
_journal_volume                  14
_journal_year                    2016
_chemical_formula_sum            'C23 H30 Cl N O2 S Si2'
_chemical_formula_weight         476.17
_space_group_IT_number           2
_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
;
2016-02-20 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                118.7280(10)
_cell_angle_beta                 104.041(2)
_cell_angle_gamma                100.602(2)
_cell_formula_units_Z            2
_cell_length_a                   11.592(2)
_cell_length_b                   11.7363(13)
_cell_length_c                   11.7880(13)
_cell_measurement_temperature    296(2)
_cell_volume                     1276.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14633
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.9343
_exptl_absorpt_correction_T_min  0.8745
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.003
_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          0.1189
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                5104
_reflns_number_total             5746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ob00524a2.cif
_cod_data_source_block           xray3660_0ma
_cod_depositor_comments          'Adding full bibliography for 7155095.cif.'
_cod_database_code               7155095