Negishi CouplingExpedient Formation of Biphenyls on the Periphery of Inorganic/Organometallic Diruthenium Species
Zhang, Lei; Huang, Zhihong; Chen, Wei-Zhong; Negishi, Ei-ichi; Fanwick, Phillip E.; Updegraff, James B.; Protasiewicz, John D.; Ren, Tong; Organometallics 26 (2007) 6526–; doi:10.1021/om701083q

data_4074104
_publ_section_title
;
 Negishi Coupling&#xE5F8;Expedient Formation of Biphenyls on the Periphery
 of Inorganic/Organometallic Diruthenium Species
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6526
_journal_paper_doi               10.1021/om701083q
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety
'C66 H44 Cl13 N8 O2 Ru2,0.5(H2 O1),1.258(C4 H8 O1),1.5(C1 H4 O1)'
_chemical_formula_sum            'C73 H61 Cl13 N8 O5 Ru2'
_chemical_formula_weight         1793.38
_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             17-10-07
_audit_creation_method           'SHELXL and local programs'
_audit_update_record             ' ?'
_cell_angle_alpha                88.5192(6)
_cell_angle_beta                 75.1286(5)
_cell_angle_gamma                77.4350(8)
_cell_formula_units_Z            4
_cell_length_a                   16.1963(2)
_cell_length_b                   18.3611(3)
_cell_length_c                   27.7087(4)
_cell_measurement_reflns_used    80497
_cell_measurement_temperature    150
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     7769.4(2)
_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 0.9288
_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  0.064
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            80497
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.9153
_exptl_absorpt_correction_T_min  0.8411
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_platon_squeeze_details
'                                                                       '
_refine_diff_density_max         1.89
_refine_diff_density_min         -1.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1848
_refine_ls_number_reflns         29214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.084
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0794P)^2^+13.5908P] where P=(Fo^2^+2Fc^2^)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.141
_refine_ls_wR_factor_ref         0.155
_reflns_number_gt                21911
_reflns_number_total             29214
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            om701083q-file002.cif
_cod_data_source_block           compd01c
_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        7769.39(19)
_cod_database_code               4074104
_exptl_absorpt_correction_details 'SCALEPACK (Otwinowski & Minor, 1997)'