Octacarbonyldi-μ~2~-hydrido-[μ~3~-(1,3,5-trimethylphenyl)phosphinidene](triphenylphosphane)-<i>triangulo</i>-triruthenium
Kakizawa, Taeko; Acta Crystallographica Section E 68 (2012) m1293–; doi:10.1107/S1600536812039499

data_2236503
_publ_section_title
;
 Octacarbonyldi-\m~2~-hydrido-[\m~3~-(1,3,5-trimethylphenyl)phosphinidene](triphenylphosphane)-<i>triangulo</i>-triruthenium
;
_journal_coeditor_code           NC2293
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1293
_journal_paper_doi               10.1107/S1600536812039499
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ru3 (C9 H11 P) H2 (C18 H15 P) (C O)8]'
_chemical_formula_moiety         'C35 H28 O8 P2 Ru3'
_chemical_formula_sum            'C35 H28 O8 P2 Ru3'
_chemical_formula_weight         941.72
_chemical_name_systematic
;
Octacarbonyldi-\m~2~-hydrido-[\m~3~-(1,3,5-
trimethylphenyl)phosphinidene](triphenylphosphane)-<i>triangulo</i>-
triruthenium
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.224(2)
_cell_angle_beta                 94.6231(17)
_cell_angle_gamma                95.0167(13)
_cell_formula_units_Z            2
_cell_length_a                   11.5954(5)
_cell_length_b                   12.0870(7)
_cell_length_c                   13.43040(10)
_cell_measurement_reflns_used    17157
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.55
_cell_volume                     1836.44(13)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku, 2000)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17157
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  0.9605
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.739
_refine_diff_density_min         -1.788
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         8304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0542P)^2^+4.2474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                7671
_reflns_number_total             8304
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nc2293.cif
_cod_data_source_block           I
_cod_database_code               2236503
_cod_database_fobs_code          2236503