Peripheral Functionalization of Diruthenium Compounds via Heck Reactions
Chen, Wei-Zhong; Fanwick, Phillip E.; Ren, Tong; Organometallics 26 (2007) 4115–; doi:10.1021/om7005408

data_4073692
_publ_section_title
;
 Peripheral Functionalization of Diruthenium Compounds via Heck Reactions
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4115
_journal_paper_doi               10.1021/om7005408
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C68 H46 Cl12 N8 O2 Ru2'
_chemical_formula_sum            'C68 H46 Cl12 N8 O2 Ru2'
_chemical_formula_weight         1634.75
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             22-08-06
_audit_creation_method           'SHELXL and local programs'
_audit_update_record             ' ?'
_cell_angle_alpha                89.5450(17)
_cell_angle_beta                 84.059(3)
_cell_angle_gamma                72.877(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1108(2)
_cell_length_b                   14.4710(3)
_cell_length_c                   21.9010(7)
_cell_measurement_reflns_used    48926
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     3346.24(15)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_publication_material  'SHELX97(Sheldrick, 1997) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1997)'
_computing_structure_solution    'PATTY (DIRDIF99, Beurskins, 1999)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.8741
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48926
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.8687
_exptl_absorpt_correction_type   'multi-scan (Otwinowski & Minor, 1997)'
_exptl_crystal_colour_modifier   red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         15191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.095
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.084
_refine_ls_wR_factor_ref         0.093
_reflns_number_gt                9249
_reflns_number_total             15191
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            om7005408-file003.cif
_cod_data_source_block           comp3c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
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        3346.24(14)
_cod_database_code               4073692