##############################################################################
###                                                                        ###
###        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 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
trans-Diaquabis(2,2'-bipyridine-κ²N,N')ruthenium(II)
bis(trifluoromethanesulfonate)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C20 H20 N4 O2 Ru 2+ , 2C F3 O3 S -'
_chemical_formula_sum     'C22 H20 F6 N4 O8 Ru S2'
_chemical_formula_iupac     '[Ru (C10 H8 N2)2 (H2 O)2] (C F3 O3 S)2'
_chemical_formula_weight     747.61
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     8.6569(5)
_cell_length_b     14.1272(8)
_cell_length_c     11.3226(6)
_cell_angle_alpha     90.00
_cell_angle_beta     93.095(3)
_cell_angle_gamma     90.00
_cell_volume     1382.71(13)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     1677
_cell_measurement_theta_min     5.01
_cell_measurement_theta_max     67.33
_cell_measurement_temperature     100(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     brown
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.02
_exptl_crystal_density_diffrn     1.796
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     748
_exptl_absorpt_coefficient_mu     6.877
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details     'Numerical followed by SADABS (Bruker, 2007)'
_exptl_absorpt_correction_T_min     0.340
_exptl_absorpt_correction_T_max     0.875
_exptl_special_details
;
;
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     15574
_diffrn_reflns_av_R_equivalents     0.0394
_diffrn_reflns_av_sigmaI/netI     0.0240
_diffrn_reflns_theta_min     5.01
_diffrn_reflns_theta_max     69.66
_diffrn_reflns_theta_full     67.00
_diffrn_measured_fraction_theta_max     0.976
_diffrn_measured_fraction_theta_full     0.985
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_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 >
2σ(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.
Hydrogen atoms were placed in calculated positions with the exception of H1A
and H1A, which were located in a difference synthesis and subsequently allowed
to refine with isotropic thermal parameters.
;
_reflns_number_total     2538
_reflns_number_gt     2436
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0263
_refine_ls_R_factor_gt     0.0249
_refine_ls_wR_factor_gt     0.0607
_refine_ls_wR_factor_ref     0.0615
_refine_ls_goodness_of_fit_ref     1.089
_refine_ls_restrained_S_all     1.089
_refine_ls_number_reflns     2538
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0273P)²+1.4103P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.692
_refine_diff_density_min     -0.454
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_extinction_expression     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0181 0.0091
                         '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' 0.0311 0.0180
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0492 0.0322
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F' 0.0727 0.0534
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.3331 0.5567
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ru' 'Ru' 0.0552 3.2960
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2007)'
_computing_cell_refinement     'APEX2 (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_computing_structure_solution     'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _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
    Ru Ru1 0.5000 0.5000 0.0000 0.01303(9) Uani d S 1 . .
    O O1 0.64907(19) 0.61137(12) 0.05421(17) 0.0181(3) Uani d . 1 . .
    N N2 0.6089(2) 0.42131(12) 0.13474(15) 0.0154(4) Uani d . 1 . .
    C C3 0.5507(3) 0.39407(15) 0.23786(19) 0.0192(4) Uani d . 1 . .
    H H3 0.4431 0.4020 0.2475 0.023 Uiso calc R 1 . .
    C C4 0.6412(3) 0.35501(17) 0.3302(2) 0.0243(5) Uani d . 1 . .
    H H4 0.5965 0.3365 0.4014 0.029 Uiso calc R 1 . .
    C C5 0.7986(3) 0.34355(18) 0.3164(2) 0.0271(5) Uani d . 1 . .
    H H5 0.8644 0.3208 0.3800 0.033 Uiso calc R 1 . .
    C C6 0.8584(3) 0.36563(17) 0.2090(2) 0.0230(5) Uani d . 1 . .
    H H6 0.9650 0.3559 0.1970 0.028 Uiso calc R 1 . .
    C C7 0.7606(3) 0.40225(15) 0.11871(19) 0.0179(4) Uani d . 1 . .
    C C8 0.8048(2) 0.41339(15) -0.00489(19) 0.0170(4) Uani d . 1 . .
    C C9 0.9491(3) 0.38753(16) -0.0439(2) 0.0208(5) Uani d . 1 . .
    H H9 1.0312 0.3708 0.0113 0.025 Uiso calc R 1 . .
    C C10 0.9709(3) 0.38668(17) -0.1642(2) 0.0240(5) Uani d . 1 . .
    H H10 1.0692 0.3716 -0.1926 0.029 Uiso calc R 1 . .
    C C11 0.8470(3) 0.40816(17) -0.2426(2) 0.0230(5) Uani d . 1 . .
    H H11 0.8578 0.4043 -0.3255 0.028 Uiso calc R 1 . .
    C C12 0.7075(3) 0.43527(16) -0.19861(19) 0.0194(4) Uani d . 1 . .
    H H12 0.6233 0.4499 -0.2528 0.023 Uiso calc R 1 . .
    N N13 0.6869(2) 0.44164(12) -0.08110(16) 0.0160(4) Uani d . 1 . .
    S S1 0.31188(6) 0.31728(4) 0.61491(5) 0.01857(13) Uani d . 1 . .
    C C14 0.2290(3) 0.3937(2) 0.4986(2) 0.0343(6) Uani d . 1 . .
    F F15 0.1904(2) 0.34309(16) 0.40134(15) 0.0556(5) Uani d . 1 . .
    F F16 0.3298(2) 0.45966(12) 0.46821(15) 0.0458(4) Uani d . 1 . .
    F F17 0.1035(2) 0.43667(17) 0.53333(18) 0.0652(6) Uani d . 1 . .
    O O19 0.44116(19) 0.27407(11) 0.55926(14) 0.0241(4) Uani d . 1 . .
    O O20 0.3551(2) 0.38361(12) 0.70808(14) 0.0271(4) Uani d . 1 . .
    O O21 0.1893(2) 0.25354(14) 0.64049(17) 0.0360(5) Uani d . 1 . .
    H H1A 0.644(3) 0.6198(19) 0.120(3) 0.016(7) Uiso d . 1 . .
    H H1B 0.619(4) 0.651(2) 0.018(3) 0.033(9) Uiso d . 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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
    Ru1 N2 3_665 2.0727(17) ?
    Ru1 N2 . 2.0727(17) ?
    Ru1 N13 3_665 2.0739(17) ?
    Ru1 N13 . 2.0739(17) ?
    Ru1 O1 3_665 2.1053(16) ?
    Ru1 O1 . 2.1053(16) ?
    O1 H1A . 0.75(3) ?
    O1 H1B . 0.73(4) ?
    N2 C3 . 1.352(3) ?
    N2 C7 . 1.363(3) ?
    C3 C4 . 1.387(3) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.389(4) ?
    C4 H4 . 0.9500 ?
    C5 C6 . 1.383(3) ?
    C5 H5 . 0.9500 ?
    C6 C7 . 1.391(3) ?
    C6 H6 . 0.9500 ?
    C7 C8 . 1.479(3) ?
    C8 N13 . 1.360(3) ?
    C8 C9 . 1.396(3) ?
    C9 C10 . 1.385(3) ?
    C9 H9 . 0.9500 ?
    C10 C11 . 1.389(4) ?
    C10 H10 . 0.9500 ?
    C11 C12 . 1.384(3) ?
    C11 H11 . 0.9500 ?
    C12 N13 . 1.355(3) ?
    C12 H12 . 0.9500 ?
    S1 O21 . 1.4334(18) ?
    S1 O20 . 1.4451(17) ?
    S1 O19 . 1.4486(16) ?
    S1 C14 . 1.820(3) ?
    C14 F17 . 1.323(3) ?
    C14 F16 . 1.334(3) ?
    C14 F15 . 1.340(3) ?
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
    N2 Ru1 N2 3_665 . 180.00(8) ?
    N2 Ru1 N13 3_665 3_665 77.18(7) ?
    N2 Ru1 N13 . 3_665 102.82(7) ?
    N2 Ru1 N13 3_665 . 102.82(7) ?
    N2 Ru1 N13 . . 77.18(7) ?
    N13 Ru1 N13 3_665 . 180.0 ?
    N2 Ru1 O1 3_665 3_665 86.51(7) ?
    N2 Ru1 O1 . 3_665 93.49(7) ?
    N13 Ru1 O1 3_665 3_665 86.88(7) ?
    N13 Ru1 O1 . 3_665 93.12(7) ?
    N2 Ru1 O1 3_665 . 93.49(7) ?
    N2 Ru1 O1 . . 86.51(7) ?
    N13 Ru1 O1 3_665 . 93.12(7) ?
    N13 Ru1 O1 . . 86.88(7) ?
    O1 Ru1 O1 3_665 . 180.0 ?
    Ru1 O1 H1A . . 110(2) ?
    Ru1 O1 H1B . . 102(3) ?
    H1A O1 H1B . . 113(3) ?
    C3 N2 C7 . . 117.74(19) ?
    C3 N2 Ru1 . . 127.77(15) ?
    C7 N2 Ru1 . . 114.28(14) ?
    N2 C3 C4 . . 122.9(2) ?
    N2 C3 H3 . . 118.6 ?
    C4 C3 H3 . . 118.6 ?
    C3 C4 C5 . . 118.6(2) ?
    C3 C4 H4 . . 120.7 ?
    C5 C4 H4 . . 120.7 ?
    C6 C5 C4 . . 119.2(2) ?
    C6 C5 H5 . . 120.4 ?
    C4 C5 H5 . . 120.4 ?
    C5 C6 C7 . . 119.2(2) ?
    C5 C6 H6 . . 120.4 ?
    C7 C6 H6 . . 120.4 ?
    N2 C7 C6 . . 121.9(2) ?
    N2 C7 C8 . . 113.93(19) ?
    C6 C7 C8 . . 123.8(2) ?
    N13 C8 C9 . . 122.0(2) ?
    N13 C8 C7 . . 114.07(18) ?
    C9 C8 C7 . . 123.6(2) ?
    C10 C9 C8 . . 119.0(2) ?
    C10 C9 H9 . . 120.5 ?
    C8 C9 H9 . . 120.5 ?
    C9 C10 C11 . . 119.0(2) ?
    C9 C10 H10 . . 120.5 ?
    C11 C10 H10 . . 120.5 ?
    C12 C11 C10 . . 119.3(2) ?
    C12 C11 H11 . . 120.4 ?
    C10 C11 H11 . . 120.4 ?
    N13 C12 C11 . . 122.4(2) ?
    N13 C12 H12 . . 118.8 ?
    C11 C12 H12 . . 118.8 ?
    C12 N13 C8 . . 117.98(18) ?
    C12 N13 Ru1 . . 127.48(15) ?
    C8 N13 Ru1 . . 114.35(14) ?
    O21 S1 O20 . . 115.16(10) ?
    O21 S1 O19 . . 114.90(11) ?
    O20 S1 O19 . . 114.53(10) ?
    O21 S1 C14 . . 104.58(13) ?
    O20 S1 C14 . . 102.69(12) ?
    O19 S1 C14 . . 102.65(11) ?
    F17 C14 F16 . . 108.4(2) ?
    F17 C14 F15 . . 108.5(2) ?
    F16 C14 F15 . . 107.4(2) ?
    F17 C14 S1 . . 110.79(19) ?
    F16 C14 S1 . . 111.30(19) ?
    F15 C14 S1 . . 110.4(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
    N13 Ru1 N2 C3 3_665 . . . 16.01(19) ?
    N13 Ru1 N2 C3 . . . . -163.99(19) ?
    O1 Ru1 N2 C3 3_665 . . . -71.58(18) ?
    O1 Ru1 N2 C3 . . . . 108.42(18) ?
    N13 Ru1 N2 C7 3_665 . . . -158.51(14) ?
    N13 Ru1 N2 C7 . . . . 21.49(14) ?
    O1 Ru1 N2 C7 3_665 . . . 113.90(15) ?
    O1 Ru1 N2 C7 . . . . -66.10(15) ?
    C7 N2 C3 C4 . . . . 5.3(3) ?
    Ru1 N2 C3 C4 . . . . -169.07(17) ?
    N2 C3 C4 C5 . . . . 0.2(4) ?
    C3 C4 C5 C6 . . . . -4.1(4) ?
    C4 C5 C6 C7 . . . . 2.5(4) ?
    C3 N2 C7 C6 . . . . -7.0(3) ?
    Ru1 N2 C7 C6 . . . . 168.14(17) ?
    C3 N2 C7 C8 . . . . 166.29(18) ?
    Ru1 N2 C7 C8 . . . . -18.6(2) ?
    C5 C6 C7 N2 . . . . 3.2(3) ?
    C5 C6 C7 C8 . . . . -169.4(2) ?
    N2 C7 C8 N13 . . . . 0.6(3) ?
    C6 C7 C8 N13 . . . . 173.7(2) ?
    N2 C7 C8 C9 . . . . -172.6(2) ?
    C6 C7 C8 C9 . . . . 0.5(3) ?
    N13 C8 C9 C10 . . . . -2.8(3) ?
    C7 C8 C9 C10 . . . . 169.9(2) ?
    C8 C9 C10 C11 . . . . -2.4(3) ?
    C9 C10 C11 C12 . . . . 3.8(4) ?
    C10 C11 C12 N13 . . . . -0.1(4) ?
    C11 C12 N13 C8 . . . . -5.0(3) ?
    C11 C12 N13 Ru1 . . . . 169.81(17) ?
    C9 C8 N13 C12 . . . . 6.5(3) ?
    C7 C8 N13 C12 . . . . -166.89(19) ?
    C9 C8 N13 Ru1 . . . . -169.01(16) ?
    C7 C8 N13 Ru1 . . . . 17.6(2) ?
    N2 Ru1 N13 C12 3_665 . . . -16.10(19) ?
    N2 Ru1 N13 C12 . . . . 163.90(19) ?
    O1 Ru1 N13 C12 3_665 . . . 71.02(18) ?
    O1 Ru1 N13 C12 . . . . -108.98(18) ?
    N2 Ru1 N13 C8 3_665 . . . 158.85(14) ?
    N2 Ru1 N13 C8 . . . . -21.15(14) ?
    O1 Ru1 N13 C8 3_665 . . . -114.03(15) ?
    O1 Ru1 N13 C8 . . . . 65.97(15) ?
    O21 S1 C14 F17 . . . . 57.2(2) ?
    O20 S1 C14 F17 . . . . -63.4(2) ?
    O19 S1 C14 F17 . . . . 177.4(2) ?
    O21 S1 C14 F16 . . . . 177.87(17) ?
    O20 S1 C14 F16 . . . . 57.3(2) ?
    O19 S1 C14 F16 . . . . -61.9(2) ?
    O21 S1 C14 F15 . . . . -63.0(2) ?
    O20 S1 C14 F15 . . . . 176.41(18) ?
    O19 S1 C14 F15 . . . . 57.3(2) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O1 H1B O19 2_655 0.73(4) 2.01(4) 2.727(2) 169(4)
    O1 H1A O20 3_666 0.75(3) 1.95(3) 2.695(2) 169(3)
data_global
_journal_date_recd_electronic     2008-07-21
_journal_date_accepted     2008-09-03
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue     11
_journal_page_first     m1388
_journal_page_last     m1389
_journal_paper_category     QM
_journal_coeditor_code     PK2108
_publ_contact_author_name     'Hershel Jude'
_publ_contact_author_address
;
Los Alamos National Laboratory
MPA-CINT
Mail Stop G755
Los Alamos
NM 87545
USA
;
_publ_contact_author_email     'judeh3@lanl.gov'
_publ_contact_author_fax     '(505) 665-9030'
_publ_contact_author_phone     '(505) 606-0983'
_publ_section_title
;
trans-Diaquabis(2,2'-bipyridine-κ²N,N')ruthenium(II)
bis(trifluoromethanesulfonate)
;
loop_
    _publ_author_name
    _publ_author_address
    'Jude, Hershel'
;
Los Alamos National Laboratory
MPA-CINT
Mail Stop G755
Los Alamos
NM 87545
USA
;
    'White, Peter S.'
;
University of North Carolina
Department of Chemistry
Chapel Hill
NC 27599-3290
USA
;
    'Dattelbaum, Dana M.'
;
Los Alamos National Laboratory
DE-9
Mail Stop P952
Los Alamos
NM 87545
USA
;
    'Rocha, Reginaldo C.'
;
Los Alamos National Laboratory
MPA-CINT
Mail Stop G755
Los Alamos
NM 87545
USA
;
