Aquabis(2,2′-bipyridine-κ2 N,N′)(isonicotinamide-κN)ruthenium(II) bis(trifluoromethanesulfonate)
Faubert, Liam; Arman, Hadi D.; Adrian, Rafael A.; IUCrData 9 (2024) x240114–; doi:10.1107/S2414314624001147

data_1570967
_publ_section_title
;
 Aquabis(2,2&#x2032;-bipyridine-\k2
 N,N&#x2032;)(isonicotinamide-\kN)ruthenium(II)
 bis(trifluoromethanesulfonate)
;
_journal_coeditor_code           BT4147
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x240114
_journal_paper_doi               10.1107/S2414314624001147
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac
'[Ru (C10 H8 N2)2 (C6 H6 N2 O) (H2 O)] (C F3 O3 S)2'
_chemical_formula_moiety         'C26 H24 N6 O2 Ru, 2(C F3 O3 S)'
_chemical_formula_sum            'C28 H24 F6 N6 O8 Ru S2'
_chemical_formula_weight         851.72
_chemical_name_common
'Aquabis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(isonicotinamide-\kN)ruthenium(II) bistriflate'
_chemical_name_systematic
'Aquabis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(isonicotinamide-\k<i>N</i>)ruthenium(II) bis(trifluoromethanesulfonate)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.2020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.78780(10)
_cell_length_b                   26.2103(3)
_cell_length_c                   12.64430(10)
_cell_measurement_reflns_used    24511
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8350
_cell_measurement_theta_min      3.3650
_cell_volume                     3218.19(6)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35289
_diffrn_reflns_theta_full        67.494
_diffrn_reflns_theta_max         67.494
_diffrn_reflns_theta_min         3.907
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.020
_exptl_absorpt_correction_T_max  0.513
_exptl_absorpt_correction_T_min  0.099
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       plate
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.339
_refine_diff_density_min         -1.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         5777
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+35.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                5536
_reflns_number_total             5777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4147.cif
_cod_data_source_block           I
_cod_database_code               1570967
_shelx_hkl_checksum              16385
_shelx_res_checksum              2507