Undecacarbonyl-1κ^3^<i>C</i>,2κ^4^<i>C</i>,3κ^4^<i>C</i>-[tris(2-chloroethyl) phosphite-1κ<i>P</i>]-<i>triangulo</i>-triruthenium(0)
bin Shawkataly, Omar; Ghani, Syed Sauban; Jothiramalingam, Rajabathar; Yeap, Chin Sing; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) m1191–m1192; doi:10.1107/S1600536810033891

data_2227626
_publ_section_title
;
 Undecacarbonyl-1\k^3^<i>C</i>,2\k^4^<i>C</i>,3\k^4^<i>C</i>-[tris(2-chloroethyl)
 phosphite-1\k<i>P</i>]-<i>triangulo</i>-triruthenium(0)
;
_journal_coeditor_code           HY2343
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1191
_journal_page_last               m1192
_journal_paper_doi               10.1107/S1600536810033891
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ru3 (C6 H12 Cl3 O3 P) (C O)11]'
_chemical_formula_moiety         'C17 H12 Cl3 O14 P Ru3'
_chemical_formula_sum            'C17 H12 Cl3 O14 P Ru3'
_chemical_formula_weight         880.80
_chemical_name_systematic
;
Undecacarbonyl-1\k^3^<i>C</i>,2\k^4^<i>C</i>,3\k^4^<i>C</i>-
[tris(2-chloroethyl) phosphite-1\k<i>P</i>]-<i>triangulo</i>-triruthenium(0)
;
_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                109.442(3)
_cell_angle_beta                 93.791(3)
_cell_angle_gamma                90.763(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8592(9)
_cell_length_b                   12.5979(14)
_cell_length_c                   14.8393(17)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      34.89
_cell_measurement_theta_min      2.60
_cell_volume                     1381.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD'
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32458
_diffrn_reflns_theta_full        35.03
_diffrn_reflns_theta_max         35.03
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.030
_exptl_absorpt_correction_T_max  0.9360
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.357
_refine_diff_density_min         -1.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         11981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0712P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                9935
_reflns_number_total             11981
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2343.cif
_cod_data_source_block           I
_cod_database_code               2227626
_cod_database_fobs_code          2227626