<i>trans</i>-Diaquabis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')ruthenium(II) bis(trifluoromethanesulfonate)
Jude, Hershel; White, Peter S.; Dattelbaum, Dana M.; Rocha, Reginaldo C.; Acta Crystallographica Section E 64 (2008) m1388–m1389; doi:10.1107/S1600536808028195

data_2219957
_publ_section_title
;
 <i>trans</i>-Diaquabis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')ruthenium(II)
 bis(trifluoromethanesulfonate)
;
_journal_coeditor_code           PK2108
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1388
_journal_page_last               m1389
_journal_paper_doi               10.1107/S1600536808028195
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ru (C10 H8 N2)2 (H2 O)2] (C F3 O3 S)2'
_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_weight         747.61
_chemical_name_systematic
;
<i>trans</i>-Diaquabis(2,2'-bipyridine-\k^2^N,N')ruthenium(II)
bis(trifluoromethanesulfonate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.095(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6569(5)
_cell_length_b                   14.1272(8)
_cell_length_c                   11.3226(6)
_cell_measurement_reflns_used    1677
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.33
_cell_measurement_theta_min      5.01
_cell_volume                     1382.71(13)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15574
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         69.66
_diffrn_reflns_theta_min         5.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.877
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Numerical followed by SADABS (Bruker, 2007)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0273P)^2^+1.4103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                2436
_reflns_number_total             2538
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2108.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219957
_cod_database_fobs_code          2219957