Tris[4-(dimethylamino)pyridine][tris(pyrazol-1-yl)methane]ruthenium(II) bis(hexafluoridophosphate) diethyl ether monosolvate
Coe, Benjamin J.; Raftery, James; Rusanova, Daniela; Acta Crystallographica Section E 69 (2013) m549–m550; doi:10.1107/S1600536813025245

data_2238656
_publ_section_title
;
 Tris[4-(dimethylamino)pyridine][tris(pyrazol-1-yl)methane]ruthenium(II)
 bis(hexafluoridophosphate) diethyl ether monosolvate
;
_journal_coeditor_code           NC2317
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m549
_journal_page_last               m550
_journal_paper_doi               10.1107/S1600536813025245
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Ru (C10 H10 N6) (C7 H10 N2)3]  (P F6 )2 , C4 H10 O'
_chemical_formula_moiety         '(C31 H40 N12 Ru) , (P F6 )2 , C4 H10 O'
_chemical_formula_sum            'C35 H50 F12 N12 O P2 Ru'
_chemical_formula_weight         1045.88
_chemical_name_systematic
;
Tris[4-(dimethylamino)pyridine][tris(pyrazol-1-yl)methane]ruthenium(II)
bis(hexafluoridophosphate) diethyl ether monosolvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.0470(10)
_cell_angle_beta                 75.3770(10)
_cell_angle_gamma                71.4490(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1005(9)
_cell_length_b                   12.5711(9)
_cell_length_c                   15.7032(11)
_cell_measurement_reflns_used    3615
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3895
_cell_measurement_theta_min      2.479
_cell_volume                     2180.1(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19049
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.980
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         9932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                7805
_reflns_number_total             9932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nc2317.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2238656