Mutual transformation between mono- and binuclear ruthenium complexes and their reactions with iminobis(diisopropylphosphinesulfide) ligand
Ai-Quan Jia; Qing Ma; Hua-Tian Shi; Qun Chen; Wa-Hung Leung; Qian-Feng Zhang; Inorganica Chimica Acta 392 (2012) 99–102; doi:10.1016/j.ica.2012.05.036

data_1512667
_publ_section_title
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 Mutual transformation between mono- and binuclear ruthenium complexes and
 their reactions with iminobis(diisopropylphosphinesulfide) ligand
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              99
_journal_page_last               102
_journal_paper_doi               10.1016/j.ica.2012.05.036
_journal_volume                  392
_journal_year                    2012
_chemical_formula_sum            'C51 H60 Cl5 N O2 P4 Ru2 S2'
_chemical_formula_weight         1286.39
_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
_cell_angle_alpha                90.705(6)
_cell_angle_beta                 100.433(6)
_cell_angle_gamma                92.931(5)
_cell_formula_units_Z            2
_cell_length_a                   10.757(6)
_cell_length_b                   14.895(8)
_cell_length_c                   18.091(10)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.42
_cell_volume                     2846(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14133
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.7623
_exptl_absorpt_correction_T_min  0.5836
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         9708
_refine_ls_number_restraints     499
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0426P)^2^+2.1800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                8527
_reflns_number_total             9708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-99-102-3.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1512667