Selective Ligand Modification on the Periphery of Diruthenium Compounds: Toward New Metal-Alkynyl Scaffolds
Chen, Wei-Zhong; Ren, Tong; Organometallics 24 (2005) 2660–2669; doi:10.1021/om050068t

data_4060527
_publ_section_title
;
 Selective Ligand Modification on the Periphery of Diruthenium
 Compounds: Toward New Metal-Alkynyl Scaffolds
;
_journal_coden_ASTM              ORGND7
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2660
_journal_page_last               2669
_journal_paper_doi               10.1021/om050068t
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C79 H93 N8 O6 Ru2 Si3'
_chemical_formula_weight         1537.02
_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                80.346(15)
_cell_angle_beta                 82.948(14)
_cell_angle_gamma                66.348(9)
_cell_formula_units_Z            2
_cell_length_a                   15.3752(19)
_cell_length_b                   17.5213(17)
_cell_length_c                   18.281(3)
_cell_measurement_reflns_used    5643
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.91
_cell_measurement_theta_min      2.27
_cell_volume                     4438.8(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.1480
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28565
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.483578
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
  SADABS, Absorption corrections using Bruker CCD based on the method of 
  Bob Blessing.  Acta Cryst. 1995, A51, 33 
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1602
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         19986
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0665
_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^)+(0.0610P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1955
_reflns_number_gt                7921
_reflns_number_total             19986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050068tsi20050131_111054.cif
_cod_data_source_block           compound4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Trclinic' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_same_crystal_as             4062828
_cod_database_code               4060527