Deprotonation-Induced Structural Changes in SNS-Pincer Ruthenium Complexes with Secondary Thioamide Groups
Komiyama, Yoko; Kuwabara, Junpei; Kanbara, Takaki; Organometallics 33 (2014) 885–; doi:10.1021/om400969p

data_4082389
_publ_section_title
;
 Deprotonation-Induced Structural Changes in SNS-Pincer Ruthenium
 Complexes with Secondary Thioamide Groups
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              885
_journal_paper_doi               10.1021/om400969p
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C23 H16 Cl7 N3 O2 Ru S2 '
_chemical_formula_sum            'C23 H16 Cl7 N3 O2 Ru S2'
_chemical_formula_weight         779.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.7360(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.9769(14)
_cell_length_b                   19.9681(19)
_cell_length_c                   10.2599(10)
_cell_measurement_reflns_used    5134
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.41
_cell_volume                     2980.6(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2002
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16402
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6575
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS V2008/1 (Bruker AXS)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       nONE
_exptl_crystal_F_000             1544.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.96
_refine_diff_density_min         -1.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6544
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0375P)^2^+6.2442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                5078
_reflns_number_total             6544
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om400969p_si_001.cif
_cod_data_source_block           '_kmy221ba'
_cod_original_formula_sum        'C23 H16 Cl7 N3 O2 Ru S2 '
_cod_database_code               4082389