(Benzyldiphenylphosphane-1κ<i>P</i>)[μ-bis(diphenylphosphanyl)methane-2:3κ^2^<i>P</i>:<i>P</i>']nonacarbonyl-1κ^3^<i>C</i>,2κ^3^<i>C</i>,3κ^3^<i>C</i>-<i>triangulo</i>-triruthenium(0)
bin Shawkataly, Omar; Khan, Imthyaz Ahmed; Sirat, Siti Syaida; Rosli, Mohd Mustaqim; Acta Crystallographica Section E 70 (2014) m293–m294; doi:10.1107/S1600536814015475

data_2239773
_publ_section_title
;
 (Benzyldiphenylphosphane-1\k<i>P</i>)[\m-bis(diphenylphosphanyl)methane-2:3\k^2^<i>P</i>:<i>P</i>']nonacarbonyl-1\k^3^<i>C</i>,2\k^3^<i>C</i>,3\k^3^<i>C</i>-<i>triangulo</i>-triruthenium(0)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m293
_journal_page_last               m294
_journal_paper_doi               10.1107/S1600536814015475
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ru3 (C19 H17 P) (C25 H22 P2) (C O)9]'
_chemical_formula_moiety         'C53 H39 O9 P3 Ru3'
_chemical_formula_sum            'C53 H39 O9 P3 Ru3'
_chemical_formula_weight         1215.96
_chemical_name_systematic
(Benzyldiphenylphosphane-1\k<i>P</i>)[\m-bis(diphenylphosphanyl)methane-2:3\k^2^<i>P</i>:<i>P</i>']nonacarbonyl-1\k^3^<i>C</i>,2\k^3^<i>C</i>,3\k^3^<i>C</i>-<i>triangulo</i>-triruthenium(0)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.6200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.4308(2)
_cell_length_b                   35.3969(6)
_cell_length_c                   20.6967(3)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.20
_cell_measurement_theta_min      2.30
_cell_volume                     9752.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            96674
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.9503
_exptl_absorpt_correction_T_min  0.6118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4848
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.955
_refine_diff_density_min         -0.608
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         22388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+21.4411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                17595
_reflns_number_total             22388
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5417sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239773
_cod_database_fobs_code          2239773