Undecacarbonyl[(4-methylsulfanylphenyl)diphenylphosphane]triruthenium(0): crystal structure and Hirshfeld surface analysis
bin Shawkataly, Omar; Abdelnasir, Hafiz Malik Hussien; Sirat, Siti Syaida; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta Crystallographica Section E 74 (2018) 791–795; doi:10.1107/S2056989018006989

data_2242494
_publ_section_title
;
 Undecacarbonyl[(4-methylsulfanylphenyl)diphenylphosphane]triruthenium(0):
 crystal structure and Hirshfeld surface analysis
;
_journal_coeditor_code           HB7749
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              791
_journal_page_last               795
_journal_paper_doi               10.1107/S2056989018006989
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Ru3 (C19 H17 P S) (C O)11]'
_chemical_formula_moiety         'C30 H17 O11 P Ru3 S'
_chemical_formula_sum            'C30 H17 O11 P Ru3 S'
_chemical_formula_weight         919.67
_chemical_name_systematic
;
Undecacarbonyl[(4-methylsulfanylphenyl)diphenylphosphane]triruthenium(0)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                103.3010(10)
_cell_angle_beta                 102.9380(10)
_cell_angle_gamma                91.7710(10)
_cell_formula_units_Z            2
_cell_length_a                   9.69220(10)
_cell_length_b                   12.7459(2)
_cell_length_c                   13.6030(2)
_cell_measurement_reflns_used    9414
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.54
_cell_measurement_theta_min      2.55
_cell_volume                     1587.83(4)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.782
_diffrn_reflns_theta_min         1.989
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  0.5255
_exptl_absorpt_correction_T_min  0.4476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.136
_refine_diff_density_max         1.969
_refine_diff_density_min         -0.984
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         15652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                11725
_reflns_number_total             15652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7749sup1.cif
_cod_data_source_block           I
_cod_database_code               2242494
_shelx_estimated_absorpt_t_min   0.633
_shelx_estimated_absorpt_t_max   0.813
_shelx_hkl_checksum              72885
_shelx_res_checksum              55512
_cod_database_fobs_code 2242494