Isolation of Ruthenium‒Indoline and −Indole Zwitterion Complexes: Insight into the Metal-Induced Cyclization of Aniline-Tethered Alkynes and Strategy to Lower the Activation Barrier of Metal−Vinylidene Formation
Yeung, Chi-Fung; Chung, Lai-Hon; Lo, Hoi-Shing; Chiu, Chun-Hong; Cai, Jialin; Wong, Chun-Yuen; Organometallics 34 (2015) 1963–; doi:10.1021/acs.organomet.5b00211

data_4085858
_publ_section_title
;
 Isolation of Ruthenium--Indoline and &#x2212;Indole Zwitterion Complexes:
 Insight into the Metal-Induced Cyclization of Aniline-Tethered Alkynes
 and Strategy to Lower the Activation Barrier of Metal&#x2212;Vinylidene
 Formation
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              1963
_journal_paper_doi               10.1021/acs.organomet.5b00211
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum         'C18.33333 H27.66667 Cl2 N1.33333 O4.66667 Ru S4'
_chemical_formula_weight         641.63
_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                111.900(3)
_cell_angle_beta                 103.013(3)
_cell_angle_gamma                98.662(3)
_cell_formula_units_Z            6
_cell_length_a                   13.0624(4)
_cell_length_b                   17.4265(6)
_cell_length_c                   18.2398(6)
_cell_measurement_reflns_used    13402
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.6862
_cell_measurement_theta_min      3.7929
_cell_volume                     3624.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25728
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    10.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1958
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.999
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         12816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0545
_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^)+(0.1006P)^2^+9.6779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                11466
_reflns_number_total             12816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00211_si_001.cif
_cod_data_source_block           '_COMPLEX-1'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4085858.cif.

2026-05-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C55 H83 Cl6 N4 O14 Ru3 S12'
_cod_original_formula_weight         1924.88
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4085858