Isolation of Ruthenium‒Indolizine Complexes: Insight into the Metal-Induced Cycloisomerization of Propargylic Pyridines
Chung, Lai-Hon; Wong, Chun-Yuen; Organometallics 32 (2013) 3583–; doi:10.1021/om400550w

data_4081177
_publ_section_title
;
 Isolation of Ruthenium--Indolizine Complexes: Insight into the
 Metal-Induced Cycloisomerization of Propargylic Pyridines
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3583
_journal_paper_doi               10.1021/om400550w
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C31 H31 Cl N2 O5 Ru S3'
_chemical_formula_weight         744.28
_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                75.391(4)
_cell_angle_beta                 69.687(4)
_cell_angle_gamma                78.302(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9014(4)
_cell_length_b                   11.0991(4)
_cell_length_c                   13.7955(6)
_cell_measurement_reflns_used    7004
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      71.6049
_cell_measurement_theta_min      3.4824
_cell_volume                     1502.53(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10056
_diffrn_reflns_theta_full        67.49
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    7.364
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.35.21'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5339
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+1.9504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                5168
_reflns_number_total             5339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400550w_si_002.cif
_cod_data_source_block           complex4
_cod_original_cell_volume        1502.53(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081177