Undecacarbonyl-1κ^3^<i>C</i>,2κ^4^<i>C</i>,3κ^4^<i>C</i>-(triethyl phosphite-1κ<i>P</i>)-<i>triangulo</i>-triruthenium(0)
bin Shawkataly, Omar; Alam, Mohd. Gulfam; Yeap, Chin Sing; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) m220–; doi:10.1107/S1600536811001450

data_2229112
_publ_section_title
;
 Undecacarbonyl-1\k^3^<i>C</i>,2\k^4^<i>C</i>,3\k^4^<i>C</i>-(triethyl
 phosphite-1\k<i>P</i>)-<i>triangulo</i>-triruthenium(0)
;
_journal_coeditor_code           IS2661
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m220
_journal_paper_doi               10.1107/S1600536811001450
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ru3 (C6 H15 O3 P) (C O)11]'
_chemical_formula_moiety         'C17 H15 O14 P Ru3'
_chemical_formula_sum            'C17 H15 O14 P Ru3'
_chemical_formula_weight         777.47
_chemical_name_systematic
;Undecacarbonyl-1\k^3^<i>C</i>,2\k^4^<i>C</i>,3\k^4^<i>C</i>-
(triethyl phosphite-1\k<i>P</i>)-<i>triangulo</i>-triruthenium(0)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.5890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8866(3)
_cell_length_b                   9.0955(2)
_cell_length_c                   21.7772(5)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      37.44
_cell_measurement_theta_min      2.75
_cell_volume                     2516.84(10)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            48269
_diffrn_reflns_theta_full        37.59
_diffrn_reflns_theta_max         37.59
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  0.8798
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         13224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0375P)^2^+0.1586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                10210
_reflns_number_total             13224
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2661.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229112
_cod_database_fobs_code          2229112