Isolation and structural comparison of RuII-dnp complexes [dnp = 2,6-bis(1,8-naphthyridin-2-yl)pyridine] with axially or equatorially coordinating NCS ligands
Takase, Tsugiko; Yamanaka, Takashi; Tamura, Chihiro; Oyama, Dai; Acta Crystallographica Section E Crystallographic Communications 78 (2022) –; doi:10.1107/S2056989022004443

data_2022598
_publ_section_title
;
 Isolation and structural comparison of RuII-dnp complexes [dnp =
 2,6-bis(1,8-naphthyridin-2-yl)pyridine] with axially or equatorially
 coordinating NCS ligands
;
_journal_coeditor_code           WM5641
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989022004443
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac
'[Ru (N C S) (C21 H13 N5) (C18 H15 P) (H2 O)] P F6, 0.5C3 H6 O, H2 O'
_chemical_formula_moiety         'C41.5 H35 F6 N6 O2.5 P2 Ru S'
_chemical_formula_sum            'C41.5 H35 F6 N6 O2.5 P2 Ru S'
_chemical_formula_weight         966.84
_chemical_name_systematic
;<i>cis</i>-Aqua[2,6-bis(1,8-naphthyridin-2-yl)pyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''](thiocyanato-\k<i>N</i>)(triphenylphosphine-\k<i>P</i>)ruthenium(II)
hexafluoridophosphate--acetone--water (1/0.5/1)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.6869(9)
_cell_angle_beta                 105.1544(8)
_cell_angle_gamma                100.0149(7)
_cell_formula_units_Z            2
_cell_length_a                   9.3699(2)
_cell_length_b                   15.3897(4)
_cell_length_c                   16.0267(4)
_cell_measurement_reflns_used    29007
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     2186.30(9)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020), ORTEP-3 for Windows
(Farrugia, 2012)
;
_computing_publication_material
;
Crystalstructure (Rigaku, 2019), PLATON (Spek, 2020) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34567
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.994
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             980.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.93
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1102P)^2^+1.1681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                8406
_reflns_number_total             9994
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            wm5641sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2186.29(10)
_cod_database_code               2022598
_shelx_hkl_checksum              10845
_shelx_res_checksum              60994
_cod_database_fobs_code 2022598