Coordinating Tectons: Bipyridyl-Terminated Group 8 Alkynyl Complexes
Koutsantonis, George A.; Jenkins, Gareth I.; Schauer, Phil A.; Szczepaniak, Barbara; Skelton, Brian W.; Tan, Colin; White, Allan H.; Organometallics 28 (2009) 2195–; doi:10.1021/om800992p

data_4068638
_publ_section_title
;
 Coordinating Tectons: Bipyridyl-Terminated Group 8 Alkynyl Complexes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2195
_journal_paper_doi               10.1021/om800992p
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C64 H55 Cl3 N2 P4 Pd Ru, 1.54(C H2 Cl2)'
_chemical_formula_sum            'C65.54 H58.09 Cl6.09 N2 P4 Pd Ru'
_chemical_formula_weight         1420.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-06-03T19:36:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.187(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.9892(5)
_cell_length_b                   13.3623(3)
_cell_length_c                   54.955(3)
_cell_measurement_reflns_used    18465
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      67.1525
_cell_measurement_theta_min      2.6098
_cell_volume                     12424.5(8)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
;
 Oxford Diffraction Gemini diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0350324766
_diffrn_orient_matrix_UB_12      0.0090682704
_diffrn_orient_matrix_UB_13      -0.0267914862
_diffrn_orient_matrix_UB_21      -0.0829739769
_diffrn_orient_matrix_UB_22      0.0142870797
_diffrn_orient_matrix_UB_23      0.0086182635
_diffrn_orient_matrix_UB_31      0.0133254658
_diffrn_orient_matrix_UB_32      0.114037623
_diffrn_orient_matrix_UB_33      0.0009365777
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1148
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            52838
_diffrn_reflns_theta_full        67.53
_diffrn_reflns_theta_max         67.53
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    8.015
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5751
_exptl_crystal_size_max          0.4246
_exptl_crystal_size_mid          0.1598
_exptl_crystal_size_min          0.0322
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.739
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         11025
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1036P)^2^+174.5903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2245
_reflns_number_gt                8960
_reflns_number_total             11025
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om800992p_si_002.cif
_cod_data_source_block           gk238
_cod_database_code               4068638