Ruthenium-indolizinone complexes as a new class of metalated heterocyclic compounds: insight into unconventional alkyne activation pathways, revelation of unexpected electronic properties and exploration of medicinal application.
Chung, Lai-Hon; Ng, Sze-Wing; Yeung, Chi-Fung; Shek, Hau-Lam; Tse, Sheung-Ying; Lo, Hoi-Shing; Chan, Siu-Chung; Tse, Man-Kit; Yiu, Shek-Man; Wong, Chun-Yuen; Dalton transactions (Cambridge, England : 2003) 47 (2018) 12838–12842; doi:10.1039/c8dt02408a

data_7046952
_publ_section_title
;
 Ruthenium-indolizinone complexes as a new class of metalated heterocyclic
 compounds: insight into unconventional alkyne activation pathways,
 revelation of unexpected electronic properties and exploration of
 medicinal application.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12838
_journal_page_last               12842
_journal_paper_doi               10.1039/c8dt02408a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C18 H27 O2 Ru S5, Cl O4'
_chemical_formula_sum            'C18 H27 Cl O6 Ru S5'
_chemical_formula_weight         636.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-11-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-03-26 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                76.314(4)
_cell_angle_beta                 73.637(5)
_cell_angle_gamma                80.380(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9651(4)
_cell_length_b                   11.5193(6)
_cell_length_c                   13.0076(7)
_cell_measurement_reflns_used    4445
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      71.5937
_cell_measurement_theta_min      3.6117
_cell_volume                     1245.02(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7842
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.737
_diffrn_reflns_theta_min         3.615
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.015
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1073P)^2^+1.2834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4292
_reflns_number_total             4572
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02408a2.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
'Adding full bibliography for 7046952--7046956.cif.'
_cod_original_cell_volume        1245.02(12)
_cod_database_code               7046952
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.684
_shelx_estimated_absorpt_t_min   0.093
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H14C)=Sof(H14D)=Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(C16B)=Sof(H16C)=
 Sof(H16D)=1-FVAR(1)
 Sof(H14A)=Sof(H14B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C16A)=Sof(H16A)=
 Sof(H16B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C14(H14C,H14D), C15A(H15A,H15B), C15B(H15C,H15D), C16A(H16A,
 H16B), C16B(H16C,H16D), C17(H17A,H17B), C18(H18A,H18B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_olex2_submission_special_instructions 'No special instructions were received'