Coordinating Tectons: Bimetallic Complexes from Bipyridyl Terminated Group 8 Alkynyl Complexes
Koutsantonis, George A.; Low, Paul J.; Mackenzie, Campbell F. R.; Skelton, Brian W.; Yufit, Dmitry S.; Organometallics 33 (2014) 4911–; doi:10.1021/om500172r

data_4084205
_publ_section_title
;
 Coordinating Tectons: Bimetallic Complexes from Bipyridyl Terminated
 Group 8 Alkynyl Complexes
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4911
_journal_paper_doi               10.1021/om500172r
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C62 H51 Cl N2 P4 Ru, 2(C7 H8)'
_chemical_formula_sum            'C76 H67 Cl N2 P4 Ru'
_chemical_formula_weight         1268.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-01-06T10:06:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.270(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1365(7)
_cell_length_b                   35.239(3)
_cell_length_c                   17.7838(15)
_cell_measurement_reflns_used    12695
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.3927
_cell_measurement_theta_min      2.4888
_cell_volume                     6325.5(9)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0130600369
_diffrn_orient_matrix_UB_12      0.024351686
_diffrn_orient_matrix_UB_13      -0.0723219371
_diffrn_orient_matrix_UB_21      -0.101837664
_diffrn_orient_matrix_UB_22      -0.0288134579
_diffrn_orient_matrix_UB_23      -0.0380445714
_diffrn_orient_matrix_UB_31      -0.1135981505
_diffrn_orient_matrix_UB_32      0.0223545241
_diffrn_orient_matrix_UB_33      0.0307518968
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            70743
_diffrn_reflns_theta_full        67.5
_diffrn_reflns_theta_max         68.4
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    3.698
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.464
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
   CrysAlis RED, Oxford Diffraction Ltd.,
    Analytical numeric absorption correction using a multifaceted crystal.

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.45
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         11292
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+40.2472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.166
_reflns_number_gt                9236
_reflns_number_total             11292
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om500172r_si_001.cif
_cod_data_source_block           gk248
_cod_original_cell_volume        6325.6(8)
_cod_database_code               4084205