New Diruthenium Bis-alkynyl Compounds as Potential Ditopic Linkers
Savchenko, Julia; Cao, Zhi; Natoli, Sean N.; Cummings, Steven P.; Prentice, Boone M.; Fanwick, Phillip E.; Ren, Tong; Organometallics 32 (2013) 6461–; doi:10.1021/om400799c

data_4081931
_publ_section_title
;
 New Diruthenium Bis-alkynyl Compounds as Potential Ditopic Linkers
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6461
_journal_paper_doi               10.1021/om400799c
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C67 H67 N8 O3 P1 Ru2 Si1,C7 H8'
_chemical_formula_sum            'C74 H75 N8 O3 P Ru2 Si'
_chemical_formula_weight         1385.62
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                63.351(9)
_cell_angle_beta                 84.084(11)
_cell_angle_gamma                78.935(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9588(14)
_cell_length_b                   18.579(3)
_cell_length_c                   18.701(2)
_cell_measurement_reflns_used    51642
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      58.928
_cell_measurement_theta_min      2.644
_cell_volume                     3339.2(8)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'Crystal Clear(Rigaku 2001)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'DIRDIF/PATTY (Burskens, et. al,. 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.729
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Rigaku Rapid II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.121
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.729
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51642
_diffrn_reflns_point_group_measured_fraction_full 0.729
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         58.928
_diffrn_reflns_theta_min         2.644
_diffrn_source                   'microfocus source'
_exptl_absorpt_coefficient_mu    4.483
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.581
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         8806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1328P)^2^+27.3928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2476
_refine_ls_wR_factor_ref         0.2775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6068
_reflns_number_total             8806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om400799c_si_001.cif
_cod_data_source_block           TRPHC4
_cod_original_cell_volume        3339.3(9)
_cod_database_code               4081931
_shelx_estimated_absorpt_t_min   0.439
_shelx_estimated_absorpt_t_max   0.916
_shelxl_version_number           2013-3
_shelx_res_checksum              899
_shelx_hkl_checksum              41575