Aqua[2-(2-pyridyl)-1,8-naphthyridine-κ^2^<i>N</i>^1^,<i>N</i>^2^](2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')ruthenium(II) bis(hexafluoridophosphate) acetone sesquisolvate
Oyama, Dai; Yuzuriya, Kazumi; Takase, Tsugiko; Acta Crystallographica Section E 67 (2011) m737–m738; doi:10.1107/S1600536811016485

data_2230374
_publ_section_title
;
 Aqua[2-(2-pyridyl)-1,8-naphthyridine-\k^2^<i>N</i>^1^,<i>N</i>^2^](2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')ruthenium(II)
 bis(hexafluoridophosphate) acetone sesquisolvate
;
_journal_coeditor_code           IS2707
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m737
_journal_page_last               m738
_journal_paper_doi               10.1107/S1600536811016485
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Ru (C13 H9 N3) (C15 H11 N3) (H2 O)]  (P F6)2, 1.5C3 H6 O'
_chemical_formula_moiety         'C28 H22 N6 O Ru 2+, 2(P F6 -), 1.5(C3 H6 O)'
_chemical_formula_sum            'C32.5 H31 F12 N6 O2.5 P2 Ru'
_chemical_formula_weight         936.64
_chemical_name_systematic
;
Aqua[2-(2-pyridyl)-1,8-naphthyridine-\k^2^<i>N</i>^1^,<i>N</i>^2^](2,2':6',2''-\
terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')ruthenium(II)
bis(hexafluoridophosphate) acetone sesquisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                69.814(4)
_cell_angle_beta                 89.511(5)
_cell_angle_gamma                78.550(5)
_cell_formula_units_Z            4
_cell_length_a                   8.5768(10)
_cell_length_b                   19.3495(17)
_cell_length_c                   23.537(3)
_cell_measurement_reflns_used    8149
_cell_measurement_temperature    93.0(10)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.10
_cell_volume                     3585.6(7)
_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2009)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2009)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2009)
;
_computing_molecular_graphics
;
<i>ORTEP-3</i> (Farrugia, 1997)
;
_computing_publication_material
;
<i>CrystalStructure</i> (Rigaku, 2010)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SIR92</i> (Altomare <i>et al.</i>, 1994)
;
_diffrn_ambient_temperature      93.0(10)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku VariMax diffractometer with Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32576
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1880.00
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.004
_refine_diff_density_max         1.74
_refine_diff_density_min         -1.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         12546
_refine_ls_number_restraints     11
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0773P)^2^+8.7987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                9436
_reflns_number_total             12546
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is2707.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C32.50 H31 F12 N6 O2.50 P2 Ru'
_cod_database_code               2230374
_cod_database_fobs_code          2230374