##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
[RuCl{2,6-bis(3,4-dihydro-2H-pyrrol-5-yl)pyridine}(PPh₃)₂]BF₄
dichloromethane solvate
;
_chemical_name_common     ?
_chemical_formula_moiety     '(C49H45N3P2ClRu),(BF4),(CH2Cl2)'
_chemical_formula_sum     'C50 H47 B Cl3 F4 N3 P2 Ru'
_chemical_formula_iupac     '[Ru (C13 H15 N3) (C18 H15 P)2 Cl] B F4 , C H2 Cl2'
_chemical_formula_weight     1046.08
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     10.3368(8)
_cell_length_b     12.7939(11)
_cell_length_c     19.1336(16)
_cell_angle_alpha     80.231(10)
_cell_angle_beta     89.193(9)
_cell_angle_gamma     67.943(9)
_cell_volume     2307.8(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     8000
_cell_measurement_theta_min     2.13
_cell_measurement_theta_max     25.86
_cell_measurement_temperature     153(2)
_exptl_crystal_description     rod
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.5
_exptl_crystal_size_mid     0.3
_exptl_crystal_size_min     0.15
_exptl_crystal_density_diffrn     1.505
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1068
_exptl_absorpt_coefficient_mu     0.639
_exptl_absorpt_correction_type     refdelf
_exptl_absorpt_process_details     '(Walker & Stuart, 1983)'
_exptl_absorpt_correction_T_min     0.699
_exptl_absorpt_correction_T_max     0.880
_exptl_special_details
;
A crystal was mounted at 153K on a Stoe Image Plate Diffraction
System (Stoe & Cie, 2000) using MoKα graphite monochromated
radiation. Image plate distance 70mm, φ oscillation scans
0 - 180°, step Δφ = 1.2°, 2 minutes per frame.
;
_diffrn_ambient_temperature     153(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'STOE IPDS'
_diffrn_measurement_method     'φ oscillation'
_diffrn_detector_area_resol_mean     0.81\%A
_diffrn_reflns_number     16304
_diffrn_reflns_av_R_equivalents     0.0276
_diffrn_reflns_av_sigmaI/netI     0.0481
_diffrn_reflns_theta_min     2.13
_diffrn_reflns_theta_max     25.86
_diffrn_reflns_theta_full     25.86
_diffrn_measured_fraction_theta_max     0.931
_diffrn_measured_fraction_theta_full     0.931
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     23
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     8322
_reflns_number_gt     6363
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0466
_refine_ls_R_factor_gt     0.0308
_refine_ls_wR_factor_gt     0.0716
_refine_ls_wR_factor_ref     0.0764
_refine_ls_goodness_of_fit_ref     0.956
_refine_ls_restrained_S_all     0.956
_refine_ls_number_reflns     8322
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
             'calc w = 1/[σ²(Fo²)+(0.0452P)²] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.558
_refine_diff_density_min     -0.583
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F' 0.0171 0.0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'P' 'P' 0.1023 0.0942
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'B' 'B' 0.0013 0.0007
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ru' 'Ru' -1.2594 0.8363
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'EXPOSE (Stoe & Cie, 2000)'
_computing_cell_refinement     'CELL (Stoe & Cie, 2000)'
_computing_data_reduction     'INTEGRATE (Stoe & Cie, 2000)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    C1 0.0136(3) 0.3809(2) 0.19238(14) 0.0244(6) Uani d . 1 . . C
    H1B 0.0349 0.4439 0.1636 0.029 Uiso calc R 1 . . H
    H1A 0.0112 0.3270 0.1614 0.029 Uiso calc R 1 . . H
    C2 0.1217(3) 0.3191(3) 0.25483(16) 0.0375(8) Uani d . 1 . . C
    H2B 0.2125 0.3258 0.2439 0.045 Uiso calc R 1 . . H
    H2A 0.1361 0.2370 0.2667 0.045 Uiso calc R 1 . . H
    C3 0.0556(3) 0.3824(3) 0.31604(15) 0.0305(7) Uani d . 1 . . C
    H3B 0.0741 0.3291 0.3621 0.037 Uiso calc R 1 . . H
    H3A 0.0895 0.4441 0.3199 0.037 Uiso calc R 1 . . H
    C4 -0.0955(3) 0.4296(2) 0.29238(13) 0.0207(6) Uani d . 1 . . C
    C5 -0.2152(3) 0.4762(2) 0.33478(13) 0.0201(6) Uani d . 1 . . C
    C6 -0.2140(3) 0.4911(2) 0.40460(14) 0.0260(6) Uani d . 1 . . C
    H6A -0.1281 0.4727 0.4304 0.031 Uiso calc R 1 . . H
    C7 -0.3401(3) 0.5333(2) 0.43650(14) 0.0300(7) Uani d . 1 . . C
    H7A -0.3410 0.5441 0.4844 0.036 Uiso calc R 1 . . H
    C8 -0.4657(3) 0.5600(2) 0.39806(14) 0.0279(7) Uani d . 1 . . C
    H8A -0.5526 0.5876 0.4196 0.033 Uiso calc R 1 . . H
    C9 -0.4606(3) 0.5453(2) 0.32789(13) 0.0207(6) Uani d . 1 . . C
    C10 -0.5794(3) 0.5703(2) 0.27844(13) 0.0194(6) Uani d . 1 . . C
    C11 -0.7297(3) 0.6159(2) 0.29375(16) 0.0298(7) Uani d . 1 . . C
    H11B -0.7589 0.6934 0.3059 0.036 Uiso calc R 1 . . H
    H11A -0.7509 0.5644 0.3330 0.036 Uiso calc R 1 . . H
    C12 -0.7984(4) 0.6189(4) 0.2245(2) 0.0662(13) Uani d . 1 . . C
    H12A -0.8451 0.5634 0.2306 0.079 Uiso calc R 1 . . H
    H12B -0.8695 0.6964 0.2073 0.079 Uiso calc R 1 . . H
    C13 -0.6898(3) 0.5892(3) 0.17359(17) 0.0354(8) Uani d . 1 . . C
    H13A -0.7026 0.6565 0.1361 0.043 Uiso calc R 1 . . H
    H13B -0.6941 0.5265 0.1509 0.043 Uiso calc R 1 . . H
    C14 -0.3792(3) 0.2724(2) 0.32271(13) 0.0205(6) Uani d . 1 . . C
    C15 -0.2740(3) 0.2451(2) 0.37607(14) 0.0274(7) Uani d . 1 . . C
    H15 -0.1804 0.2315 0.3639 0.033 Uiso calc R 1 . . H
    C16 -0.3081(4) 0.2380(2) 0.44705(15) 0.0376(9) Uani d . 1 . . C
    H16 -0.2372 0.2192 0.4833 0.045 Uiso calc R 1 . . H
    C17 -0.4428(4) 0.2578(3) 0.46471(16) 0.0403(9) Uani d . 1 . . C
    H17 -0.4644 0.2512 0.5133 0.048 Uiso calc R 1 . . H
    C18 -0.5479(4) 0.2872(3) 0.41265(16) 0.0375(8) Uani d . 1 . . C
    H18 -0.6416 0.3022 0.4253 0.045 Uiso calc R 1 . . H
    C19 -0.5153(3) 0.2948(2) 0.34154(14) 0.0265(7) Uani d . 1 . . C
    H19 -0.5874 0.3155 0.3056 0.032 Uiso calc R 1 . . H
    C20 -0.4688(3) 0.2626(2) 0.18366(13) 0.0180(5) Uani d . 1 . . C
    C21 -0.4885(3) 0.1599(2) 0.20761(15) 0.0260(6) Uani d . 1 . . C
    H21 -0.4343 0.1077 0.2476 0.031 Uiso calc R 1 . . H
    C22 -0.5870(3) 0.1345(3) 0.17295(16) 0.0331(7) Uani d . 1 . . C
    H22 -0.5995 0.0647 0.1891 0.040 Uiso calc R 1 . . H
    C23 -0.6678(3) 0.2106(3) 0.11466(15) 0.0315(7) Uani d . 1 . . C
    H23 -0.7365 0.1936 0.0917 0.038 Uiso calc R 1 . . H
    C24 -0.6475(3) 0.3108(3) 0.09039(14) 0.0271(7) Uani d . 1 . . C
    H24 -0.7018 0.3626 0.0503 0.033 Uiso calc R 1 . . H
    C25 -0.5479(3) 0.3361(2) 0.12445(13) 0.0205(6) Uani d . 1 . . C
    H25 -0.5337 0.4048 0.1069 0.025 Uiso calc R 1 . . H
    C26 -0.1784(3) 0.1691(2) 0.22190(14) 0.0231(6) Uani d . 1 . . C
    C27 -0.1401(3) 0.0658(2) 0.27067(16) 0.0341(8) Uani d . 1 . . C
    H27 -0.1931 0.0605 0.3111 0.041 Uiso calc R 1 . . H
    C28 -0.0241(4) -0.0289(3) 0.25957(19) 0.0459(10) Uani d . 1 . . C
    H28 0.0017 -0.0988 0.2925 0.055 Uiso calc R 1 . . H
    C29 0.0536(4) -0.0215(3) 0.2008(2) 0.0465(10) Uani d . 1 . . C
    H29 0.1336 -0.0860 0.1940 0.056 Uiso calc R 1 . . H
    C30 0.0154(3) 0.0792(3) 0.15200(19) 0.0386(8) Uani d . 1 . . C
    H30 0.0684 0.0837 0.1114 0.046 Uiso calc R 1 . . H
    C31 -0.1011(3) 0.1744(2) 0.16249(15) 0.0269(7) Uani d . 1 . . C
    H31 -0.1276 0.2434 0.1287 0.032 Uiso calc R 1 . . H
    C32 -0.4927(3) 0.7657(2) 0.08809(13) 0.0176(5) Uani d . 1 . . C
    C33 -0.5546(3) 0.7164(2) 0.04652(13) 0.0182(5) Uani d . 1 . . C
    H33 -0.5272 0.6355 0.0544 0.022 Uiso calc R 1 . . H
    C34 -0.6564(3) 0.7844(2) -0.00655(14) 0.0226(6) Uani d . 1 . . C
    H34 -0.6975 0.7496 -0.0348 0.027 Uiso calc R 1 . . H
    C35 -0.6979(3) 0.9020(2) -0.01836(14) 0.0253(6) Uani d . 1 . . C
    H35 -0.7682 0.9481 -0.0542 0.030 Uiso calc R 1 . . H
    C36 -0.6364(3) 0.9528(2) 0.02235(15) 0.0281(7) Uani d . 1 . . C
    H36 -0.6648 1.0338 0.0143 0.034 Uiso calc R 1 . . H
    C37 -0.5340(3) 0.8857(2) 0.07471(14) 0.0234(6) Uani d . 1 . . C
    H37 -0.4913 0.9209 0.1018 0.028 Uiso calc R 1 . . H
    C38 -0.2047(3) 0.7040(2) 0.11919(13) 0.0180(6) Uani d . 1 . . C
    C39 -0.1714(3) 0.7977(2) 0.12716(15) 0.0237(6) Uani d . 1 . . C
    H39 -0.2238 0.8489 0.1571 0.028 Uiso calc R 1 . . H
    C40 -0.0618(3) 0.8159(2) 0.09139(16) 0.0304(7) Uani d . 1 . . C
    H40 -0.0392 0.8793 0.0975 0.036 Uiso calc R 1 . . H
    C41 0.0149(3) 0.7432(3) 0.04702(16) 0.0326(7) Uani d . 1 . . C
    H41 0.0891 0.7568 0.0225 0.039 Uiso calc R 1 . . H
    C42 -0.0176(3) 0.6502(3) 0.03867(15) 0.0308(7) Uani d . 1 . . C
    H42 0.0343 0.5998 0.0082 0.037 Uiso calc R 1 . . H
    C43 -0.1253(3) 0.6307(2) 0.07467(14) 0.0236(6) Uani d . 1 . . C
    H43 -0.1458 0.5661 0.0691 0.028 Uiso calc R 1 . . H
    C44 -0.4053(3) 0.7597(2) 0.22992(13) 0.0189(6) Uani d . 1 . . C
    C45 -0.5466(3) 0.8159(2) 0.24115(14) 0.0244(6) Uani d . 1 . . C
    H45 -0.6158 0.8165 0.2088 0.029 Uiso calc R 1 . . H
    C46 -0.5872(3) 0.8711(2) 0.29909(15) 0.0301(7) Uani d . 1 . . C
    H46 -0.6836 0.9090 0.3062 0.036 Uiso calc R 1 . . H
    C47 -0.4876(4) 0.8708(2) 0.34613(15) 0.0351(8) Uani d . 1 . . C
    H47 -0.5151 0.9102 0.3850 0.042 Uiso calc R 1 . . H
    C48 -0.3472(4) 0.8131(2) 0.33677(15) 0.0341(8) Uani d . 1 . . C
    H48 -0.2787 0.8118 0.3698 0.041 Uiso calc R 1 . . H
    C49 -0.3058(3) 0.7570(2) 0.27932(14) 0.0253(6) Uani d . 1 . . C
    H49 -0.2093 0.7166 0.2737 0.030 Uiso calc R 1 . . H
    C1S 0.1556(4) 0.0706(3) 0.49170(19) 0.0462(9) Uani d . 1 . . C
    H1S1 0.0909 0.1466 0.5001 0.055 Uiso calc R 1 . . H
    H1S2 0.1499 0.0122 0.5315 0.055 Uiso calc R 1 . . H
    N1 -0.1209(2) 0.42621(17) 0.22674(11) 0.0178(5) Uani d . 1 . . N
    N2 -0.3378(2) 0.50453(16) 0.29666(10) 0.0160(5) Uani d . 1 . . N
    N3 -0.5526(2) 0.55202(18) 0.21366(11) 0.0201(5) Uani d . 1 . . N
    F1 0.0647(3) 0.32271(18) -0.47325(12) 0.0669(7) Uani d . 1 A . F
    F2 0.0194(4) 0.3034(4) -0.35282(17) 0.0556(10) Uani d P 0.70 A 1 F
    F3 -0.1141(4) 0.4557(2) -0.43033(15) 0.0537(8) Uani d P 0.70 A 1 F
    F4 -0.1154(5) 0.2822(5) -0.4341(2) 0.0742(12) Uani d P 0.70 A 1 F
    F5 -0.0022(14) 0.2113(7) -0.3939(5) 0.093(4) Uani d P 0.30 A 2 F
    F6 -0.1726(8) 0.3757(13) -0.4432(4) 0.089(4) Uani d P 0.30 A 2 F
    F7 0.0037(10) 0.3768(9) -0.3746(5) 0.065(3) Uani d P 0.30 A 2 F
    P1 -0.33733(7) 0.29524(5) 0.22936(3) 0.01592(15) Uani d . 1 . . P
    P2 -0.35576(7) 0.67793(5) 0.15724(3) 0.01494(14) Uani d . 1 . . P
    Cl1 -0.30326(7) 0.44977(5) 0.07328(3) 0.01897(14) Uani d . 1 . . Cl
    Cl2 0.10273(11) 0.04416(10) 0.41220(5) 0.0633(3) Uani d . 1 . . Cl
    Cl3 0.32484(12) 0.06745(11) 0.49062(8) 0.0831(4) Uani d . 1 . . Cl
    B1 -0.0340(4) 0.3352(3) -0.42247(18) 0.0362(9) Uani d . 1 . . B
    Ru -0.33465(2) 0.484403(17) 0.196759(10) 0.01416(7) Uani d . 1 . . Ru
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 N1 . 1.483(3) ?
    C1 C2 . 1.535(4) ?
    C2 C3 . 1.542(4) ?
    C3 C4 . 1.492(4) ?
    C4 N1 . 1.298(3) ?
    C4 C5 . 1.458(4) ?
    C5 N2 . 1.364(3) ?
    C5 C6 . 1.382(4) ?
    C6 C7 . 1.387(4) ?
    C7 C8 . 1.397(4) ?
    C8 C9 . 1.385(4) ?
    C9 N2 . 1.352(3) ?
    C9 C10 . 1.463(4) ?
    C10 N3 . 1.307(3) ?
    C10 C11 . 1.485(4) ?
    C11 C12 . 1.500(5) ?
    C12 C13 . 1.458(5) ?
    C13 N3 . 1.491(4) ?
    C14 C19 . 1.382(4) ?
    C14 C15 . 1.404(4) ?
    C14 P1 . 1.833(3) ?
    C15 C16 . 1.395(4) ?
    C16 C17 . 1.367(5) ?
    C17 C18 . 1.382(5) ?
    C18 C19 . 1.393(4) ?
    C20 C25 . 1.387(4) ?
    C20 C21 . 1.405(4) ?
    C20 P1 . 1.835(3) ?
    C21 C22 . 1.387(4) ?
    C22 C23 . 1.391(4) ?
    C23 C24 . 1.378(4) ?
    C24 C25 . 1.390(4) ?
    C26 C31 . 1.388(4) ?
    C26 C27 . 1.405(4) ?
    C26 P1 . 1.844(3) ?
    C27 C28 . 1.392(4) ?
    C28 C29 . 1.384(6) ?
    C29 C30 . 1.381(5) ?
    C30 C31 . 1.396(4) ?
    C32 C33 . 1.389(4) ?
    C32 C37 . 1.408(4) ?
    C32 P2 . 1.836(3) ?
    C33 C34 . 1.392(4) ?
    C34 C35 . 1.379(4) ?
    C35 C36 . 1.388(4) ?
    C36 C37 . 1.385(4) ?
    C38 C39 . 1.396(4) ?
    C38 C43 . 1.398(4) ?
    C38 P2 . 1.832(3) ?
    C39 C40 . 1.389(4) ?
    C40 C41 . 1.382(4) ?
    C41 C42 . 1.385(4) ?
    C42 C43 . 1.380(4) ?
    C44 C49 . 1.393(4) ?
    C44 C45 . 1.396(4) ?
    C44 P2 . 1.834(2) ?
    C45 C46 . 1.391(4) ?
    C46 C47 . 1.376(5) ?
    C47 C48 . 1.384(5) ?
    C48 C49 . 1.389(4) ?
    C1S Cl3 . 1.734(4) ?
    C1S Cl2 . 1.750(4) ?
    N1 Ru . 2.102(2) Yes
    N2 Ru . 1.970(2) Yes
    N3 Ru . 2.131(2) Yes
    F1 B1 . 1.383(4) ?
    F2 B1 . 1.383(5) ?
    F3 B1 . 1.433(5) ?
    F4 B1 . 1.305(5) ?
    F5 B1 . 1.496(9) ?
    F6 B1 . 1.367(9) ?
    F7 B1 . 1.267(9) ?
    P1 Ru . 2.4051(7) Yes
    P2 Ru . 2.3902(7) Yes
    Cl1 Ru . 2.4717(6) Yes
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 C1 C2 . . 104.1(2) ?
    C1 C2 C3 . . 103.5(2) ?
    C4 C3 C2 . . 100.8(2) ?
    N1 C4 C5 . . 117.5(2) ?
    N1 C4 C3 . . 115.1(2) ?
    C5 C4 C3 . . 127.4(2) ?
    N2 C5 C6 . . 121.2(3) ?
    N2 C5 C4 . . 111.1(2) ?
    C6 C5 C4 . . 127.8(3) ?
    C5 C6 C7 . . 119.0(3) ?
    C6 C7 C8 . . 120.0(2) ?
    C9 C8 C7 . . 118.5(3) ?
    N2 C9 C8 . . 121.6(3) ?
    N2 C9 C10 . . 111.4(2) ?
    C8 C9 C10 . . 127.0(3) ?
    N3 C10 C9 . . 117.7(2) ?
    N3 C10 C11 . . 115.6(2) ?
    C9 C10 C11 . . 126.7(2) ?
    C10 C11 C12 . . 101.8(2) ?
    C13 C12 C11 . . 107.7(3) ?
    C12 C13 N3 . . 107.2(3) ?
    C19 C14 C15 . . 119.2(3) ?
    C19 C14 P1 . . 121.1(2) ?
    C15 C14 P1 . . 119.2(2) ?
    C16 C15 C14 . . 119.5(3) ?
    C17 C16 C15 . . 120.4(3) ?
    C16 C17 C18 . . 120.7(3) ?
    C17 C18 C19 . . 119.4(3) ?
    C14 C19 C18 . . 120.7(3) ?
    C25 C20 C21 . . 118.6(2) ?
    C25 C20 P1 . . 121.5(2) ?
    C21 C20 P1 . . 119.9(2) ?
    C22 C21 C20 . . 120.1(3) ?
    C21 C22 C23 . . 120.5(3) ?
    C24 C23 C22 . . 119.7(3) ?
    C23 C24 C25 . . 120.1(3) ?
    C20 C25 C24 . . 121.0(3) ?
    C31 C26 C27 . . 119.1(3) ?
    C31 C26 P1 . . 118.1(2) ?
    C27 C26 P1 . . 122.5(2) ?
    C28 C27 C26 . . 119.9(3) ?
    C29 C28 C27 . . 120.2(3) ?
    C30 C29 C28 . . 120.3(3) ?
    C29 C30 C31 . . 119.9(3) ?
    C26 C31 C30 . . 120.6(3) ?
    C33 C32 C37 . . 118.5(2) ?
    C33 C32 P2 . . 121.50(19) ?
    C37 C32 P2 . . 119.97(19) ?
    C32 C33 C34 . . 120.6(2) ?
    C35 C34 C33 . . 120.4(2) ?
    C34 C35 C36 . . 119.8(2) ?
    C37 C36 C35 . . 120.2(3) ?
    C36 C37 C32 . . 120.5(2) ?
    C39 C38 C43 . . 118.2(3) ?
    C39 C38 P2 . . 124.1(2) ?
    C43 C38 P2 . . 117.5(2) ?
    C40 C39 C38 . . 120.0(3) ?
    C41 C40 C39 . . 121.0(3) ?
    C40 C41 C42 . . 119.4(3) ?
    C43 C42 C41 . . 120.0(3) ?
    C42 C43 C38 . . 121.4(3) ?
    C49 C44 C45 . . 118.5(2) ?
    C49 C44 P2 . . 121.5(2) ?
    C45 C44 P2 . . 119.6(2) ?
    C46 C45 C44 . . 120.9(3) ?
    C47 C46 C45 . . 119.9(3) ?
    C46 C47 C48 . . 120.0(3) ?
    C47 C48 C49 . . 120.4(3) ?
    C48 C49 C44 . . 120.3(3) ?
    Cl3 C1S Cl2 . . 112.3(2) ?
    C4 N1 C1 . . 109.0(2) ?
    C4 N1 Ru . . 114.18(17) ?
    C1 N1 Ru . . 136.83(16) ?
    C9 N2 C5 . . 119.8(2) ?
    C9 N2 Ru . . 120.45(17) ?
    C5 N2 Ru . . 119.79(17) ?
    C10 N3 C13 . . 107.1(2) ?
    C10 N3 Ru . . 113.10(18) ?
    C13 N3 Ru . . 139.78(18) ?
    C14 P1 C20 . . 102.82(13) ?
    C14 P1 C26 . . 104.60(12) ?
    C20 P1 C26 . . 100.82(11) ?
    C14 P1 Ru . . 109.35(8) ?
    C20 P1 Ru . . 117.60(9) ?
    C26 P1 Ru . . 119.68(10) ?
    C44 P2 C38 . . 106.04(12) ?
    C44 P2 C32 . . 101.99(11) ?
    C38 P2 C32 . . 100.60(12) ?
    C44 P2 Ru . . 110.58(8) ?
    C38 P2 Ru . . 118.62(8) ?
    C32 P2 Ru . . 117.14(9) ?
    F7 B1 F4 . . 141.7(6) ?
    F7 B1 F6 . . 118.7(8) ?
    F4 B1 F6 . . 48.6(6) ?
    F7 B1 F1 . . 106.6(5) ?
    F4 B1 F1 . . 110.0(3) ?
    F6 B1 F1 . . 119.7(4) ?
    F7 B1 F2 . . 40.0(5) ?
    F4 B1 F2 . . 111.2(4) ?
    F6 B1 F2 . . 125.1(4) ?
    F1 B1 F2 . . 115.2(3) ?
    F7 B1 F3 . . 69.5(6) ?
    F4 B1 F3 . . 109.6(4) ?
    F6 B1 F3 . . 61.1(7) ?
    F1 B1 F3 . . 106.0(3) ?
    F2 B1 F3 . . 104.5(3) ?
    F7 B1 F5 . . 107.5(7) ?
    F4 B1 F5 . . 56.3(6) ?
    F6 B1 F5 . . 102.7(9) ?
    F1 B1 F5 . . 98.9(4) ?
    F2 B1 F5 . . 67.6(5) ?
    F3 B1 F5 . . 154.8(5) ?
    N2 Ru N1 . . 77.47(8) Yes
    N2 Ru N3 . . 77.35(9) Yes
    N1 Ru N3 . . 154.81(8) Yes
    N2 Ru P2 . . 91.06(6) ?
    N1 Ru P2 . . 93.80(6) ?
    N3 Ru P2 . . 86.95(6) ?
    N2 Ru P1 . . 91.96(6) ?
    N1 Ru P1 . . 92.23(6) ?
    N3 Ru P1 . . 88.34(6) ?
    P2 Ru P1 . . 173.72(2) Yes
    N2 Ru Cl1 . . 173.88(7) Yes
    N1 Ru Cl1 . . 96.43(6) Yes
    N3 Ru Cl1 . . 108.75(6) Yes
    P2 Ru Cl1 . . 89.76(2) ?
    P1 Ru Cl1 . . 87.82(2) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N1 C1 C2 C3 . . . . -26.9(3) ?
    C1 C2 C3 C4 . . . . 24.1(3) ?
    C2 C3 C4 N1 . . . . -13.8(3) ?
    C2 C3 C4 C5 . . . . 164.9(3) ?
    N1 C4 C5 N2 . . . . 2.7(3) ?
    C3 C4 C5 N2 . . . . -176.0(3) ?
    N1 C4 C5 C6 . . . . -178.2(3) ?
    C3 C4 C5 C6 . . . . 3.2(5) ?
    N2 C5 C6 C7 . . . . 1.4(4) ?
    C4 C5 C6 C7 . . . . -177.7(3) ?
    C5 C6 C7 C8 . . . . 0.0(4) ?
    C6 C7 C8 C9 . . . . -1.2(4) ?
    C7 C8 C9 N2 . . . . 1.0(4) ?
    C7 C8 C9 C10 . . . . -178.6(3) ?
    N2 C9 C10 N3 . . . . -0.7(3) ?
    C8 C9 C10 N3 . . . . 179.0(3) ?
    N2 C9 C10 C11 . . . . 179.9(2) ?
    C8 C9 C10 C11 . . . . -0.4(4) ?
    N3 C10 C11 C12 . . . . 2.6(4) ?
    C9 C10 C11 C12 . . . . -178.0(3) ?
    C10 C11 C12 C13 . . . . -6.3(4) ?
    C11 C12 C13 N3 . . . . 7.8(5) ?
    C19 C14 C15 C16 . . . . 1.7(4) ?
    P1 C14 C15 C16 . . . . 174.1(2) ?
    C14 C15 C16 C17 . . . . -0.2(4) ?
    C15 C16 C17 C18 . . . . -1.2(5) ?
    C16 C17 C18 C19 . . . . 1.1(5) ?
    C15 C14 C19 C18 . . . . -1.8(4) ?
    P1 C14 C19 C18 . . . . -174.1(2) ?
    C17 C18 C19 C14 . . . . 0.4(4) ?
    C25 C20 C21 C22 . . . . -1.1(4) ?
    P1 C20 C21 C22 . . . . -179.6(2) ?
    C20 C21 C22 C23 . . . . -0.5(4) ?
    C21 C22 C23 C24 . . . . 1.3(4) ?
    C22 C23 C24 C25 . . . . -0.6(4) ?
    C21 C20 C25 C24 . . . . 1.8(4) ?
    P1 C20 C25 C24 . . . . -179.7(2) ?
    C23 C24 C25 C20 . . . . -1.0(4) ?
    C31 C26 C27 C28 . . . . 1.2(4) ?
    P1 C26 C27 C28 . . . . 175.6(2) ?
    C26 C27 C28 C29 . . . . 0.1(5) ?
    C27 C28 C29 C30 . . . . -1.1(5) ?
    C28 C29 C30 C31 . . . . 0.8(5) ?
    C27 C26 C31 C30 . . . . -1.5(4) ?
    P1 C26 C31 C30 . . . . -176.2(2) ?
    C29 C30 C31 C26 . . . . 0.5(5) ?
    C37 C32 C33 C34 . . . . -0.8(4) ?
    P2 C32 C33 C34 . . . . -178.8(2) ?
    C32 C33 C34 C35 . . . . -0.4(4) ?
    C33 C34 C35 C36 . . . . 0.8(4) ?
    C34 C35 C36 C37 . . . . -0.1(5) ?
    C35 C36 C37 C32 . . . . -1.1(5) ?
    C33 C32 C37 C36 . . . . 1.5(4) ?
    P2 C32 C37 C36 . . . . 179.5(2) ?
    C43 C38 C39 C40 . . . . -0.1(4) ?
    P2 C38 C39 C40 . . . . -174.5(2) ?
    C38 C39 C40 C41 . . . . 0.7(4) ?
    C39 C40 C41 C42 . . . . -0.6(4) ?
    C40 C41 C42 C43 . . . . -0.2(4) ?
    C41 C42 C43 C38 . . . . 0.9(4) ?
    C39 C38 C43 C42 . . . . -0.7(4) ?
    P2 C38 C43 C42 . . . . 174.1(2) ?
    C49 C44 C45 C46 . . . . 2.0(4) ?
    P2 C44 C45 C46 . . . . 175.0(2) ?
    C44 C45 C46 C47 . . . . 0.1(4) ?
    C45 C46 C47 C48 . . . . -1.7(4) ?
    C46 C47 C48 C49 . . . . 1.2(5) ?
    C47 C48 C49 C44 . . . . 1.0(4) ?
    C45 C44 C49 C48 . . . . -2.5(4) ?
    P2 C44 C49 C48 . . . . -175.3(2) ?
    C5 C4 N1 C1 . . . . 177.7(2) ?
    C3 C4 N1 C1 . . . . -3.5(3) ?
    C5 C4 N1 Ru . . . . -2.2(3) ?
    C3 C4 N1 Ru . . . . 176.60(19) ?
    C2 C1 N1 C4 . . . . 19.5(3) ?
    C2 C1 N1 Ru . . . . -160.6(2) ?
    C8 C9 N2 C5 . . . . 0.5(4) ?
    C10 C9 N2 C5 . . . . -179.9(2) ?
    C8 C9 N2 Ru . . . . 179.9(2) ?
    C10 C9 N2 Ru . . . . -0.5(3) ?
    C6 C5 N2 C9 . . . . -1.7(4) ?
    C4 C5 N2 C9 . . . . 177.6(2) ?
    C6 C5 N2 Ru . . . . 178.91(19) ?
    C4 C5 N2 Ru . . . . -1.8(3) ?
    C9 C10 N3 C13 . . . . -177.3(2) ?
    C11 C10 N3 C13 . . . . 2.2(3) ?
    C9 C10 N3 Ru . . . . 1.4(3) ?
    C11 C10 N3 Ru . . . . -179.16(18) ?
    C12 C13 N3 C10 . . . . -6.3(4) ?
    C12 C13 N3 Ru . . . . 175.7(3) ?
    C19 C14 P1 C20 . . . . -32.5(2) ?
    C15 C14 P1 C20 . . . . 155.2(2) ?
    C19 C14 P1 C26 . . . . -137.5(2) ?
    C15 C14 P1 C26 . . . . 50.2(2) ?
    C19 C14 P1 Ru . . . . 93.2(2) ?
    C15 C14 P1 Ru . . . . -79.1(2) ?
    C25 C20 P1 C14 . . . . 131.0(2) ?
    C21 C20 P1 C14 . . . . -50.6(2) ?
    C25 C20 P1 C26 . . . . -121.2(2) ?
    C21 C20 P1 C26 . . . . 57.3(2) ?
    C25 C20 P1 Ru . . . . 10.8(2) ?
    C21 C20 P1 Ru . . . . -170.75(18) ?
    C31 C26 P1 C14 . . . . -164.3(2) ?
    C27 C26 P1 C14 . . . . 21.2(3) ?
    C31 C26 P1 C20 . . . . 89.3(2) ?
    C27 C26 P1 C20 . . . . -85.2(2) ?
    C31 C26 P1 Ru . . . . -41.4(2) ?
    C27 C26 P1 Ru . . . . 144.1(2) ?
    C49 C44 P2 C38 . . . . -46.1(2) ?
    C45 C44 P2 C38 . . . . 141.2(2) ?
    C49 C44 P2 C32 . . . . -151.0(2) ?
    C45 C44 P2 C32 . . . . 36.3(2) ?
    C49 C44 P2 Ru . . . . 83.7(2) ?
    C45 C44 P2 Ru . . . . -89.0(2) ?
    C39 C38 P2 C44 . . . . -20.8(2) ?
    C43 C38 P2 C44 . . . . 164.73(19) ?
    C39 C38 P2 C32 . . . . 85.1(2) ?
    C43 C38 P2 C32 . . . . -89.4(2) ?
    C39 C38 P2 Ru . . . . -145.83(19) ?
    C43 C38 P2 Ru . . . . 39.7(2) ?
    C33 C32 P2 C44 . . . . -138.5(2) ?
    C37 C32 P2 C44 . . . . 43.6(2) ?
    C33 C32 P2 C38 . . . . 112.5(2) ?
    C37 C32 P2 C38 . . . . -65.5(2) ?
    C33 C32 P2 Ru . . . . -17.6(3) ?
    C37 C32 P2 Ru . . . . 164.42(19) ?
    C9 N2 Ru N1 . . . . -178.8(2) ?
    C5 N2 Ru N1 . . . . 0.60(18) ?
    C9 N2 Ru N3 . . . . 0.91(18) ?
    C5 N2 Ru N3 . . . . -179.7(2) ?
    C9 N2 Ru P2 . . . . 87.54(18) ?
    C5 N2 Ru P2 . . . . -93.06(18) ?
    C9 N2 Ru P1 . . . . -86.95(18) ?
    C5 N2 Ru P1 . . . . 92.45(18) ?
    C9 N2 Ru Cl1 . . . . -174.8(5) ?
    C5 N2 Ru Cl1 . . . . 4.7(7) ?
    C4 N1 Ru N2 . . . . 0.94(18) ?
    C1 N1 Ru N2 . . . . -178.9(3) ?
    C4 N1 Ru N3 . . . . 0.3(3) ?
    C1 N1 Ru N3 . . . . -179.6(2) ?
    C4 N1 Ru P2 . . . . 91.19(18) ?
    C1 N1 Ru P2 . . . . -88.7(2) ?
    C4 N1 Ru P1 . . . . -90.57(18) ?
    C1 N1 Ru P1 . . . . 89.6(2) ?
    C4 N1 Ru Cl1 . . . . -178.62(17) ?
    C1 N1 Ru Cl1 . . . . 1.5(3) ?
    C10 N3 Ru N2 . . . . -1.22(17) ?
    C13 N3 Ru N2 . . . . 176.8(3) ?
    C10 N3 Ru N1 . . . . -0.6(3) ?
    C13 N3 Ru N1 . . . . 177.4(3) ?
    C10 N3 Ru P2 . . . . -93.00(17) ?
    C13 N3 Ru P2 . . . . 85.0(3) ?
    C10 N3 Ru P1 . . . . 91.16(17) ?
    C13 N3 Ru P1 . . . . -90.8(3) ?
    C10 N3 Ru Cl1 . . . . 178.29(16) ?
    C13 N3 Ru Cl1 . . . . -3.7(3) ?
    C44 P2 Ru N2 . . . . -13.25(12) ?
    C38 P2 Ru N2 . . . . 109.52(11) ?
    C32 P2 Ru N2 . . . . -129.47(11) ?
    C44 P2 Ru N1 . . . . -90.76(11) ?
    C38 P2 Ru N1 . . . . 32.01(11) ?
    C32 P2 Ru N1 . . . . 153.02(11) ?
    C44 P2 Ru N3 . . . . 64.02(11) ?
    C38 P2 Ru N3 . . . . -173.21(11) ?
    C32 P2 Ru N3 . . . . -52.20(11) ?
    C44 P2 Ru P1 . . . . 105.5(2) ?
    C38 P2 Ru P1 . . . . -131.7(2) ?
    C32 P2 Ru P1 . . . . -10.7(3) ?
    C44 P2 Ru Cl1 . . . . 172.82(10) ?
    C38 P2 Ru Cl1 . . . . -64.42(9) ?
    C32 P2 Ru Cl1 . . . . 56.59(9) ?
    C14 P1 Ru N2 . . . . 12.29(12) ?
    C20 P1 Ru N2 . . . . 128.97(11) ?
    C26 P1 Ru N2 . . . . -108.22(11) ?
    C14 P1 Ru N1 . . . . 89.82(11) ?
    C20 P1 Ru N1 . . . . -153.50(11) ?
    C26 P1 Ru N1 . . . . -30.69(11) ?
    C14 P1 Ru N3 . . . . -64.99(12) ?
    C20 P1 Ru N3 . . . . 51.69(11) ?
    C26 P1 Ru N3 . . . . 174.50(11) ?
    C14 P1 Ru P2 . . . . -106.4(2) ?
    C20 P1 Ru P2 . . . . 10.3(3) ?
    C26 P1 Ru P2 . . . . 133.1(2) ?
    C14 P1 Ru Cl1 . . . . -173.83(10) ?
    C20 P1 Ru Cl1 . . . . -57.15(9) ?
    C26 P1 Ru Cl1 . . . . 65.66(10) ?
data_global
_journal_date_recd_electronic     2002-08-28
_journal_date_accepted     2002-09-09
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2002
_journal_volume     58
_journal_issue     10
_journal_page_first     m557
_journal_page_last     m558
_journal_paper_category     EM
_publ_contact_author
;
      Süss-Fink, Georg
      Institut de Chimie,
      Université de Neuchâtel,
      Case postale 2,
      CH-2007 Neuchâtel,
      Switzerland
;
_publ_contact_author_email     bruno.therrien@unine.ch
_publ_contact_author_fax     '+41 32 718 2511'
_publ_contact_author_phone     '+41 32 718 2499'
_publ_section_title
;
[RuCl{2,6-bis(3,4-dihydro-2H-pyrrol-5-yl)pyridine}(PPh₃)₂]BF₄
dichloromethane solvate
;
loop_
    _publ_author_name
    _publ_author_address
    'Cabort, Amel'
;
      Institut de Chimie,
      Université de Neuchâtel,
      Case postale 2,
      CH-2007 Neuchâtel,
      Switzerland
;
    'Therrien, Bruno'
;
      Institut de Chimie,
      Université de Neuchâtel,
      Case postale 2,
      CH-2007 Neuchâtel,
      Switzerland
;
    'Bernauer, Klaus'
;
      Institut de Chimie,
      Université de Neuchâtel,
      Case postale 2,
      CH-2007 Neuchâtel,
      Switzerland
;
    'Süss-Fink, Georg'
;
      Institut de Chimie,
      Université de Neuchâtel,
      Case postale 2,
      CH-2007 Neuchâtel,
      Switzerland
;
