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_4073691
_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         'C53 H42 Cl13 N8 Ru2 Si1'
_chemical_formula_sum            'C53 H42 Cl13 N8 Ru2 Si'
_chemical_formula_weight         1482.09
_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             5-05-06
_audit_creation_method           SHELXL_and_local_programs
_audit_update_record             ' ?'
_cell_angle_alpha                86.287(2)
_cell_angle_beta                 82.449(3)
_cell_angle_gamma                86.862(4)
_cell_formula_units_Z            2
_cell_length_a                   11.5742(7)
_cell_length_b                   13.7446(8)
_cell_length_c                   22.3166(11)
_cell_measurement_reflns_used    32906
_cell_measurement_temperature    150
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2
_cell_volume                     3508.2(3)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    Direct_methods_(SIR2004,_Burla_et_al.,_2005)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9922
_diffrn_measured_fraction_theta_max 0.9700
_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  0.057
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32906
_diffrn_reflns_theta_full        24.7
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  0.9340
_exptl_absorpt_correction_T_min  0.8530
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_1997)
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       needle
_exptl_crystal_F_000             1478
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_platon_squeeze_details
'                                                                       '
_refine_diff_density_max         5.19
_refine_diff_density_min         -2.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         10943
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.104
_refine_ls_R_factor_gt           0.079
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.1283P)^2^+11.2163P] where P=(Fo^2^+2Fc^2^)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.215
_refine_ls_wR_factor_ref         0.229
_reflns_number_gt                7867
_reflns_number_total             10943
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            om7005408-file003.cif
_cod_data_source_block           comp2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_colour_primary' value 'Brown' changed to 'brown'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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_formula_sum        'C53 H42 Cl13 N8 Ru2 Si1'
_cod_database_code               4073691