Decacarbonyl-1κ^3^<i>C</i>,2κ^3^<i>C</i>,3κ^4^<i>C</i>-bis[tris(3-chlorophenyl)phosphine]-1κ<i>P</i>,2κ<i>P</i>-<i>triangulo</i>-triruthenium(0) monohydrate
bin Shawkataly, Omar; Pankhi, Mohd. Aslam A.; Yeap, Chin Sing; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) m583–m584; doi:10.1107/S1600536810013838

data_2225980
_publ_section_title
;
 Decacarbonyl-1\k^3^<i>C</i>,2\k^3^<i>C</i>,3\k^4^<i>C</i>-bis[tris(3-chlorophenyl)phosphine]-1\k<i>P</i>,2\k<i>P</i>-<i>triangulo</i>-triruthenium(0)
 monohydrate
;
_journal_coeditor_code           SJ2763
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m583
_journal_page_last               m584
_journal_paper_doi               10.1107/S1600536810013838
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ru3 (C18 H12 Cl3 P)2 (C O)10], H2 O'
_chemical_formula_moiety         'C46 H24 Cl6 O10 P2 Ru3, H2 O'
_chemical_formula_sum            'C46 H26 Cl6 O11 P2 Ru3'
_chemical_formula_weight         1332.52
_chemical_name_systematic
;
Decacarbonyl-1\k^3^<i>C</i>,2\k^3^<i>C</i>,3\k^4^<i>C</i>-bis[tris(3-
chlorophenyl)phosphine]-1\k<i>P</i>,2\k<i>P</i>-<i>triangulo</i>-triruthenium(0)
monohydrate
;
_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                76.5430(10)
_cell_angle_beta                 89.7660(10)
_cell_angle_gamma                89.3940(10)
_cell_formula_units_Z            2
_cell_length_a                   10.80630(10)
_cell_length_b                   10.98410(10)
_cell_length_c                   21.3087(2)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.54
_cell_measurement_theta_min      2.34
_cell_volume                     2459.71(4)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            76122
_diffrn_reflns_theta_full        32.69
_diffrn_reflns_theta_max         32.69
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.9193
_exptl_absorpt_correction_T_min  0.6672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.286
_refine_diff_density_min         -1.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         17915
_refine_ls_number_restraints     301
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0658P)^2^+3.5923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                13849
_reflns_number_total             17915
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2763.cif
_cod_data_source_block           I
_cod_database_code               2225980
_cod_database_fobs_code          2225980