Ru4(CO)8(μ-OOCAd)4(PPh3)2: Phosphine Derivative of an Electron-Deficient Linear Tetraruthenium Cluster
Oh, Suat Ping; Chor, Bo Yang; Fan, Wai Yip; Li, Yongxin; Leong, Weng Kee; Organometallics 30 (2011) 6774–; doi:10.1021/om2009028

data_4065527
_publ_section_title
;
 Ru4(CO)8(\m-OOCAd)4(PPh3)2: Phosphine Derivative of an Electron-Deficient
 Linear Tetraruthenium Cluster
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6774
_journal_paper_doi               10.1021/om2009028
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C88 H90 O16 P2 Ru4'
_chemical_formula_weight         1869.82
_chemical_name_systematic
; 
 ? 
;
_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                97.623(5)
_cell_angle_beta                 101.646(6)
_cell_angle_gamma                98.543(5)
_cell_formula_units_Z            1
_cell_length_a                   11.646(2)
_cell_length_b                   12.730(3)
_cell_length_c                   13.774(3)
_cell_measurement_reflns_used    9658
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      34.33
_cell_measurement_theta_min      2.43
_cell_volume                     1949.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26990
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.7802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.037
_refine_diff_density_min         -2.356
_refine_diff_density_rms         0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7959
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0724P)^2^+1.2809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                6709
_reflns_number_total             7959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2009028_si_003.cif
_cod_data_source_block           sp3
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1949.6(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4065527