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_2022599
_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) (C5 H5 N)2] N C S'
_chemical_formula_moiety         'C33 H23 N9 Ru S2 +, N C S -'
_chemical_formula_sum            'C33 H23 N9 Ru S2'
_chemical_formula_weight         710.79
_chemical_name_systematic
;<i>trans</i>-[2,6-Bis(1,8-naphthyridin-2-yl)pyridine-\k^3^'<i>N</i>,<i>N</i>',<i>N</i>'']bis(pyridine-\k<i>N</i>)(thiocyanato-\k<i>N</i>)ruthenium(II)
thiocyanate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.535(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.6556(10)
_cell_length_b                   14.0986(7)
_cell_length_c                   17.4421(14)
_cell_measurement_reflns_used    7649
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.14
_cell_volume                     2950.7(4)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2015)
;
_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
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 28.626
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30135
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.141
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1440.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6758
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0451P)^2^+2.9803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                6058
_reflns_number_total             6758
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            wm5641sup1.cif
_cod_data_source_block           II
_cod_database_code               2022599
_shelx_hkl_checksum              32286
_shelx_res_checksum              54735
_cod_database_fobs_code 2022599