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_4068636
_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 Cl N2 P4 Ru, 0.329(C7 H8)'
_chemical_formula_sum            'C66.3 H57.63 Cl N2 P4 Ru'
_chemical_formula_weight         1142.77
_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             2007-10-04T10:11:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 117.324(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1714(4)
_cell_length_b                   34.6140(10)
_cell_length_c                   13.4140(4)
_cell_measurement_reflns_used    8890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.6744
_cell_measurement_theta_min      2.5496
_cell_volume                     5433.3(3)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_orient_matrix_UB_11      0.0114294934
_diffrn_orient_matrix_UB_12      0.0284684308
_diffrn_orient_matrix_UB_13      -0.0825791168
_diffrn_orient_matrix_UB_21      -0.0569392386
_diffrn_orient_matrix_UB_22      0.0317020392
_diffrn_orient_matrix_UB_23      0.0372288042
_diffrn_orient_matrix_UB_31      0.1180607792
_diffrn_orient_matrix_UB_32      0.0126422519
_diffrn_orient_matrix_UB_33      0.0920196008
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            52431
_diffrn_reflns_theta_full        65.94
_diffrn_reflns_theta_max         65.94
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    4.241
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2362
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.602
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         9369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                5455
_reflns_number_total             9369
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om800992p_si_002.cif
_cod_data_source_block           gk233
_cod_original_sg_symbol_Hall     -P_2yn
_cod_original_formula_sum        'C66.30 H57.63 Cl N2 P4 Ru'
_cod_database_code               4068636