Computational Discovery of Stable Transition-Metal Vinylidene Complexes
Pickup, Oliver J. S.; Khazal, Iman; Smith, Elizabeth J.; Whitwood, Adrian C.; Lynam, Jason M.; Bolaky, Keshan; King, Timothy C.; Rawe, Benjamin W.; Fey, Natalie; Organometallics 33 (2014) 1751–; doi:10.1021/om500114u

data_4082916
_publ_section_title
;
 Computational Discovery of Stable Transition-Metal Vinylidene Complexes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1751
_journal_paper_doi               10.1021/om500114u
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C50 H38 F2 O4 P2 Ru'
_chemical_formula_sum            'C50 H38 F2 O4 P2 Ru'
_chemical_formula_weight         903.81
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-05-16
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                81.267(6)
_cell_angle_beta                 72.065(5)
_cell_angle_gamma                67.840(7)
_cell_formula_units_Z            2
_cell_length_a                   10.9788(7)
_cell_length_b                   12.8555(11)
_cell_length_c                   16.3875(10)
_cell_measurement_reflns_used    29348
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      32.0824
_cell_measurement_theta_min      2.8573
_cell_volume                     2036.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean 16.1450
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_details
;
  1 omega  -86.00  -53.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.0110  132.0000   96.0000 33

  2 omega    5.00   89.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4172   77.0000   30.0000 84

  3 omega  -43.00  -15.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4172  -77.0000  150.0000 28

  4 omega  -43.00   49.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4172  -77.0000 -180.0000 92

  5 omega   71.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4172   37.0000 -150.0000 27

  6 omega   -3.00   89.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4172   77.0000  -60.0000 92

  7 omega   46.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4172 -177.0000 -163.0000 45

  8 omega  -43.00    5.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4172  -77.0000  -90.0000 48

  9 omega   -7.00   77.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4172 -114.0000  -26.0000 84

 10 omega  -46.00   52.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4172  -37.0000   30.0000 98

 11 omega   -4.00   97.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4172   77.0000 -120.0000 101

 12 omega  -46.00   52.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4172  -37.0000  120.0000 98

 13 omega  -44.00   23.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4172  -77.0000   30.0000 67

 14 omega    1.00   99.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4172   37.0000 -180.0000 98
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0317728000
_diffrn_orient_matrix_UB_12      0.0151694000
_diffrn_orient_matrix_UB_13      -0.0423873000
_diffrn_orient_matrix_UB_21      0.0048724000
_diffrn_orient_matrix_UB_22      -0.0509723000
_diffrn_orient_matrix_UB_23      -0.0146799000
_diffrn_orient_matrix_UB_31      -0.0649528000
_diffrn_orient_matrix_UB_32      0.0270183000
_diffrn_orient_matrix_UB_33      -0.0079308000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48274
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         32.19
_diffrn_reflns_theta_min         2.86
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.3619
_exptl_crystal_size_mid          0.1883
_exptl_crystal_size_min          0.0682
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         13186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+1.5057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                11887
_reflns_number_total             13186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500114u_si_005.cif
_cod_data_source_block           Compound3f
_cod_depositor_comments          'Adding full bibliography for 4082916.cif.'
_cod_original_cell_volume        2036.3(2)
_cod_database_code               4082916
_chemical_oxdiff_formula         'C50 H38 F2 O4 P2 Ru1'
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01