A Percyanovinylidene−Ruthenium Complex, Ru{═C═C5(CN)3[═C(CN)2]2}(dppe)Cp*
Bruce, Michael I.; Morris, Jonathan C.; Nicholson, Brian K.; Skelton, Brian W.; White, Allan H.; Zaitseva, Natasha N.; Organometallics 30 (2011) 653–; doi:10.1021/om1010885

data_4064025
_publ_section_title
;
 A Percyanovinylidene&#x2212;Ruthenium Complex,
 Ru{&#x2550;C&#x2550;C5(CN)3[&#x2550;C(CN)2]2}(dppe)Cp*
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              653
_journal_paper_doi               10.1021/om1010885
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C51 H39 N7 P2 Ru'
_chemical_formula_sum            'C51 H39 N7 P2 Ru'
_chemical_formula_weight         912.9
_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             2010-09-18T21:19:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.908(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2203(6)
_cell_length_b                   12.527(2)
_cell_length_c                   22.520(2)
_cell_measurement_reflns_used    26217
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.7528
_cell_measurement_theta_min      2.5643
_cell_volume                     4753.4(9)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
        (compiled Mar 23 2006,23:39:28)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
        (compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
        (compiled Mar 23 2006,23:39:28)
;
_computing_molecular_graphics    ORTEP2
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_orient_matrix_UB_11      0.0021994176
_diffrn_orient_matrix_UB_12      0.0550465602
_diffrn_orient_matrix_UB_13      -0.0065456581
_diffrn_orient_matrix_UB_21      0.0071802158
_diffrn_orient_matrix_UB_22      0.0120133265
_diffrn_orient_matrix_UB_23      0.0314985589
_diffrn_orient_matrix_UB_31      0.041349138
_diffrn_orient_matrix_UB_32      -0.0047411527
_diffrn_orient_matrix_UB_33      0.001459225
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            72949
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  1.14478
_exptl_absorpt_correction_T_min  0.86191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
       CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
        (compiled Mar 23 2006,23:39:28)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.707
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         10184
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0815P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                6773
_reflns_number_total             10184
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om1010885_si_002.cif
_cod_data_source_block           br1261
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_database_code               4064025