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_4073690
_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 H44 Cl13 N8 Ru2,3(C4 H8 O1)'
_chemical_formula_sum            'C80 H68 Cl13 N8 O3 Ru2'
_chemical_formula_weight         1852.51
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.041(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8095(11)
_cell_length_b                   36.340(3)
_cell_length_c                   19.1001(16)
_cell_measurement_reflns_used    69039
_cell_measurement_temperature    150
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     7837.1(12)
_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    PATTY_(DIRDIF99,_Beurskins,_1999)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.7374
_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  0.134
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69039
_diffrn_reflns_theta_max         24.79
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.9462
_exptl_absorpt_correction_T_min  0.7442
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_1997)
_exptl_crystal_colour_modifier   Red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       plate
_exptl_crystal_F_000             3748
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         12960
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.127
_refine_ls_R_factor_gt           0.076
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0658P)^2^+37.2097P] where P=(Fo^2^+2Fc^2^)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.154
_refine_ls_wR_factor_ref         0.178
_reflns_number_gt                8639
_reflns_number_total             12960
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            om7005408-file003.cif
_cod_data_source_block           comp1a
_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 
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_cod_database_code               4073690