Preparation and Reactivity of Mixed-Ligand Ruthenium(II) Hydride Complexes with Phosphites and Polypyridyls
Gabriele Albertin; Stefano Antoniutti; Alessia Bacchi; Claudia D'Este; Giancarlo Pelizzi; Inorganic Chemistry 43 (2004) 1336–1349; doi:10.1021/ic034820z

data_4310601
_publ_section_title
;
 Preparation and Reactivity of Mixed-Ligand Ruthenium(II) Hydride
 Complexes with Phosphites and Polypyridyls
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1336
_journal_page_last               1349
_journal_paper_doi               10.1021/ic034820z
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C52 H73.93 B Cl0.08 N2 O9 P3 Ru'
_chemical_formula_weight         1078.51
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.832(2)
_cell_angle_beta                 91.227(2)
_cell_angle_gamma                90.481(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4150(10)
_cell_length_b                   13.9800(10)
_cell_length_c                   17.7510(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2831.7(4)
_computing_data_reduction
;
1. SAINT: SAX, Area Detector Integration, Siemens Analytical
instruments INC., Madison, Wisconsin, USA
2. SADABS: Siemens Area Detector Absorption Correction Software,
Sheldrick G., 1996, University of Goettingen, Germany.
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker AXS CCD diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23523
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.841456
_exptl_absorpt_correction_type   'symmetry-related measurements'
_exptl_absorpt_process_details
'according to procedures implemented in the SADABS package'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'large prisms'
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8030
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+7.5877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                6693
_reflns_number_total             8030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034820zsi20030714_100711.cif
_cod_data_source_block           compound-4a
_cod_database_code               4310601