[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_7028983
_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         'C15 H13 Ru, F6 P'
_chemical_formula_sum            'C15 H13 F6 P Ru'
_chemical_formula_weight         439.29
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-01-18
_audit_creation_method
;
  Olex2 1.2
  (compiled Dec  5 2012 16:17:34, GUI svn.r4385)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.266(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.2345(3)
_cell_length_b                   21.0319(10)
_cell_length_c                   15.3415(8)
_cell_measurement_reflns_used    10626
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      32.1748
_cell_measurement_theta_min      2.8230
_cell_volume                     2974.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_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, 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 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_details
;
  1 omega    3.00   68.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735  -99.0000  120.0000 65

  2 omega   64.00  102.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735  178.0000  120.0000 38

  3 omega  -35.00   88.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735    0.0000  120.0000 123

  4 omega  -46.00   14.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.1672   57.0000  -30.0000 60

  5 omega   -3.00   97.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735   77.0000 -150.0000 100
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0064133000
_diffrn_orient_matrix_UB_12      0.0028505000
_diffrn_orient_matrix_UB_13      0.0456487000
_diffrn_orient_matrix_UB_21      -0.0043459000
_diffrn_orient_matrix_UB_22      0.0335209000
_diffrn_orient_matrix_UB_23      -0.0042379000
_diffrn_orient_matrix_UB_31      -0.0765679000
_diffrn_orient_matrix_UB_32      -0.0021724000
_diffrn_orient_matrix_UB_33      -0.0060749000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28152
_diffrn_reflns_theta_full        32.28
_diffrn_reflns_theta_max         32.28
_diffrn_reflns_theta_min         2.83
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
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            '? yellow'
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_recrystallization_method 'CD2Cl2 & Furan'
_exptl_crystal_size_max          0.3234
_exptl_crystal_size_mid          0.1041
_exptl_crystal_size_min          0.0726
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         9616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0243P)^2^+1.7806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                7833
_reflns_number_total             9616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52984c.txt
_cod_data_source_block           Complex[7a]PF6
_cod_database_code               7028983
_chemical_oxdiff_formula         'C17 H17 F6 O3 P1 Ru1'
_chemical_oxdiff_usercomment     'Neetisha NM258'
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H24 of C24, H14 of C14, H18 of C18, H19 of C19, H15 of C15, H13 of C13, H2
  of C2, H16 of C16, H22 of C22, H23 of C23, H8 of C8, H1 of C1, H11 of C11,
  H12 of C12, H7 of C7, H17 of C17, H10 of C10, H28 of C28, H3 of C3, H26 of
  C26, H29 of C29, H27 of C27, H4 of C4, H9 of C9, H25 of C25, H30 of C30
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C11(H11), C12(H12), C15(H15), C14(H14), C19(H19), C18(H18),
 C24(H24), C2(H2), C16(H16), C1(H1), C17(H17), C8(H8), C7(H7), C23(H23),
 C22(H22), C4(H4), C9(H9), C25(H25), C30(H30), C3(H3), C10(H10), C29(H29),
 C28(H28), C27(H27), C26(H26)
;