Deprotonation/protonation of coordinated secondary thioamide units of pincer ruthenium complexes: Modulation of voltammetric and spectroscopic characterization of the pincer complexes.
Teratani, Takuya; Koizumi, Take-Aki; Yamamoto, Takakazu; Tanaka, Koji; Kanbara, Takaki; Dalton transactions (Cambridge, England : 2003) 40 (2011) 8879–8886; doi:10.1039/c0dt01283a

data_7016277
_publ_section_title
;
 Deprotonation/protonation of coordinated secondary thioamide units of
 pincer ruthenium complexes: Modulation of voltammetric and
 spectroscopic characterization of the pincer complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8879
_journal_page_last               8886
_journal_paper_doi               10.1039/c0dt01283a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C39 H29 F6 N6 O P Ru S2 '
_chemical_formula_sum            'C39 H29 F6 N6 O P Ru S2'
_chemical_formula_weight         907.85
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.749(3)
_cell_angle_beta                 93.231(3)
_cell_angle_gamma                115.610(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5277(15)
_cell_length_b                   13.2909(15)
_cell_length_c                   13.9813(16)
_cell_measurement_reflns_used    7234
_cell_measurement_temperature    131
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2016.8(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      131
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.207
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20062
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             916.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.79
_refine_ls_extinction_coef       0.0013(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9133
_refine_ls_R_factor_gt           0.1046
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'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_ref         0.2902
_reflns_number_gt                2540
_reflns_number_total             9133
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c0dt01283a.txt
_cod_data_source_block           '_Compound'
_cod_original_formula_sum        'C39 H29 F6 N6 O P Ru S2 '
_cod_database_code               7016277