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_4082918
_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         'C60 H50 O4 P2 Ru'
_chemical_formula_sum            'C60 H50 O4 P2 Ru'
_chemical_formula_weight         998.01
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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             2011-10-05
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.09.07 svn.r1971, GUI svn.r3853)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.3119(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.2280(3)
_cell_length_b                   23.5455(3)
_cell_length_c                   21.7027(3)
_cell_measurement_reflns_used    13397
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      28.7491
_cell_measurement_theta_min      2.8395
_cell_volume                     9492.7(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_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
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean 16.1450
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details
;
  1 omega   -9.00   86.00   1.0000   29.4200
omega____ theta____ kappa____ phi______ frames
    -       18.1652   77.0000 -180.0000 95

  2 omega   13.00   62.00   1.0000   29.4200
omega____ theta____ kappa____ phi______ frames
    -       18.1652   77.0000    0.0000 49

  3 omega  -46.00   48.00   1.0000   29.4200
omega____ theta____ kappa____ phi______ frames
    -       18.1652  -77.0000   60.0000 94
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0274597000
_diffrn_orient_matrix_UB_12      -0.0066136000
_diffrn_orient_matrix_UB_13      0.0114300000
_diffrn_orient_matrix_UB_21      0.0075887000
_diffrn_orient_matrix_UB_22      -0.0293362000
_diffrn_orient_matrix_UB_23      -0.0007495000
_diffrn_orient_matrix_UB_31      0.0254609000
_diffrn_orient_matrix_UB_32      0.0016019000
_diffrn_orient_matrix_UB_33      0.0336814000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46057
_diffrn_reflns_theta_full        25.92
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         2.85
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
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 orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.3107
_exptl_crystal_size_mid          0.1512
_exptl_crystal_size_min          0.0886
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1307
_refine_ls_number_reflns         20974
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+4.5932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                13946
_reflns_number_total             20974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500114u_si_005.cif
_cod_data_source_block           Complex6d
_cod_depositor_comments          'Adding full bibliography for 4082918.cif.'
_cod_original_cell_volume        9492.7(2)
_cod_database_code               4082918
_chemical_oxdiff_formula         'C60 H51 O4 P2 Ru1'
_chemical_oxdiff_usercomment     'Oliver's ojsp21'
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97