Undecacarbonyl-1κ^3^<i>C</i>,2κ^4^<i>C</i>,3κ^4^<i>C</i>-[tris(3-chlorophenyl)phosphine-1κ<i>P</i>]-<i>triangulo</i>-triruthenium(0)
bin Shawkataly, Omar; Pankhi, Mohd. Aslam A.; Yeap, Chin Sing; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) m581–m582; doi:10.1107/S1600536810013826

data_2225979
_publ_section_title
;
 Undecacarbonyl-1\k^3^<i>C</i>,2\k^4^<i>C</i>,3\k^4^<i>C</i>-[tris(3-chlorophenyl)phosphine-1\k<i>P</i>]-<i>triangulo</i>-triruthenium(0)
;
_journal_coeditor_code           SJ2762
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m581
_journal_page_last               m582
_journal_paper_doi               10.1107/S1600536810013826
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ru3 (C18 H12 Cl3 P) (C O)11]'
_chemical_formula_moiety         'C29 H12 Cl3 O11 P Ru3'
_chemical_formula_sum            'C29 H12 Cl3 O11 P Ru3'
_chemical_formula_weight         976.92
_chemical_name_systematic
;
Undecacarbonyl-1\k^3^<i>C</i>,2\k^4^<i>C</i>,3\k^4^<i>C</i>-[tris(3-
chlorophenyl)phosphine-1\k<i>P</i>]-<i>triangulo</i>-triruthenium(0)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 107.766(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.8834(6)
_cell_length_b                   17.1060(5)
_cell_length_c                   18.4776(5)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.08
_cell_measurement_theta_min      2.52
_cell_volume                     6587.0(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
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39715
_diffrn_reflns_theta_full        30.15
_diffrn_reflns_theta_max         30.15
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.708
_exptl_absorpt_correction_T_max  0.8200
_exptl_absorpt_correction_T_min  0.6857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.257
_refine_diff_density_min         -1.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         9694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0605P)^2^+18.2026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                7635
_reflns_number_total             9694
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2762.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2225979
_cod_database_fobs_code          2225979