Undecacarbonyl-1κ^3^<i>C</i>,2κ^4^<i>C</i>,3κ^4^<i>C</i>-[tris(4-methylphenyl)arsine-1κ<i>As</i>]-<i>triangulo</i>-triruthenium(0)
bin Shawkataly, Omar; Khan, Imthyaz Ahmed; Yeap, Chin Sing; Fun, Hoong-Kun; Acta Crystallographica Section E 65 (2009) m1624–m1625; doi:10.1107/S1600536809046935

data_2224440
_publ_section_title
Undecacarbonyl-1\k^3^<i>C</i>,2\k^4^<i>C</i>,3\k^4^<i>C</i>-[tris(4-methylphenyl)arsine-1\k<i>As</i>]-<i>triangulo</i>-triruthenium(0)
_journal_coeditor_code           SJ2671
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1624
_journal_page_last               m1625
_journal_paper_doi               10.1107/S1600536809046935
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ru3 (C21 H21 As) (C O)11]'
_chemical_formula_moiety         'C32 H21 As O11 Ru3'
_chemical_formula_sum            'C32 H21 As O11 Ru3'
_chemical_formula_weight         959.62
_chemical_name_systematic
;
Undecacarbonyl-1\k^3^<i>C</i>,2\k^4^<i>C</i>,3\k^4^<i>C</i>-[tris(4-
methylphenyl)arsine-1\k<i>As</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                98.3260(10)
_cell_angle_beta                 94.056(2)
_cell_angle_gamma                98.9230(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5081(3)
_cell_length_b                   11.2922(3)
_cell_length_c                   14.4625(4)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      2.51
_cell_volume                     1669.84(8)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_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 SMART APEXII 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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39493
_diffrn_reflns_theta_full        29.91
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.381
_exptl_absorpt_correction_T_max  0.8379
_exptl_absorpt_correction_T_min  0.5107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.316
_refine_diff_density_min         -1.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         9594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0749P)^2^+0.6277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                7073
_reflns_number_total             9594
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2671.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1669.83(8)
_cod_database_code               2224440
_cod_database_fobs_code          2224440