[Ru(η(5)-C5H5)(η(6)-C10H8)]PF6 as a catalyst precursor for the one-pot direct C-H alkenylation of nitrogen heterocycles.
Lynam, Jason M.; Milner, Lucy M.; Mistry, Neetisha S.; Slattery, John M.; Warrington, Sally R.; Whitwood, Adrian C.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 4565–4572; doi:10.1039/c3dt52984c

data_7028980
_publ_section_title
;
 [Ru(\h(5)-C5H5)(\h(6)-C10H8)]PF6 as a catalyst precursor for the one-pot
 direct C-H alkenylation of nitrogen heterocycles.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4565
_journal_page_last               4572
_journal_paper_doi               10.1039/c3dt52984c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C18 H24 N2 P Ru, F6 P'
_chemical_formula_sum            'C18 H24 F6 N2 P2 Ru'
_chemical_formula_weight         545.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-12-21
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.356(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.046(3)
_cell_length_b                   8.5236(7)
_cell_length_c                   17.2938(12)
_cell_measurement_reflns_used    7459
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      32.1827
_cell_measurement_theta_min      3.0735
_cell_volume                     4343.5(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector_area_resol_mean 16.1450
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details
;
  1 omega  -34.00   43.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735  -57.0000   60.0000 77

  2 omega   10.00   68.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735  -99.0000 -180.0000 58

  3 omega   41.00   67.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735  -99.0000  -60.0000 26

  4 omega   -4.00   68.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735  -99.0000   30.0000 72

  5 omega   11.00   93.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735   57.0000  -60.0000 82

  6 omega  -46.00   69.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735  -19.0000  120.0000 115
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0229790000
_diffrn_orient_matrix_UB_12      -0.0092786000
_diffrn_orient_matrix_UB_13      -0.0015898000
_diffrn_orient_matrix_UB_21      -0.0026980000
_diffrn_orient_matrix_UB_22      0.0827210000
_diffrn_orient_matrix_UB_23      -0.0008863000
_diffrn_orient_matrix_UB_31      -0.0066667000
_diffrn_orient_matrix_UB_32      -0.0013216000
_diffrn_orient_matrix_UB_33      -0.0431327000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22590
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         32.26
_diffrn_reflns_theta_min         3.08
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.2498
_exptl_crystal_size_mid          0.2377
_exptl_crystal_size_min          0.1032
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         7006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0185P)^2^+5.2549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                6356
_reflns_number_total             7006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52984c.txt
_cod_data_source_block           Complex[1aMe]PF6
_cod_original_cell_volume        4343.5(6)
_cod_database_code               7028980
_chemical_oxdiff_formula         C18H24F6N2P2Ru1
_chemical_oxdiff_usercomment     'Neetisha NM266'
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01