μ~3~-Carbonato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>''-tris{(η^6^-benzene)[(<i>R</i>)-1-(1-aminoethyl)naphthyl-κ^2^<i>C</i>^2^,<i>N</i>]ruthenium(II)} hexafluoridophosphate dichloromethane solvate
Sortais, Jean-Baptiste; Brelot, Lydia; Pfeffer, Michel; Barloy, Laurent; Acta Crystallographica Section E 64 (2008) m483–m484; doi:10.1107/S1600536808003978

data_2217753
_publ_section_title
;\m~3~-Carbonato-\k^3^<i>O</i>:<i>O</i>':<i>O</i>''-tris{(\h^6^-benzene)[(<i>R</i>)-1-(1-aminoethyl)naphthyl-\k^2^<i>C</i>^2^,<i>N</i>]ruthenium(II)}
 hexafluoridophosphate dichloromethane solvate
;
_journal_coeditor_code           ER2047
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m483
_journal_page_last               m484
_journal_paper_doi               10.1107/S1600536808003978
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ru3 (C12 H12 N)3 (C O3) (C6 H6)3] P F6, C H2 Cl2'
_chemical_formula_moiety         'C55 H54 N3 O3 Ru3 +, F6 P -, C H2 Cl2'
_chemical_formula_sum            'C56 H56 Cl2 F6 N3 O3 P Ru3'
_chemical_formula_weight         1338.12
_chemical_name_systematic
;\m~3~-Carbonato-\k^3^<i>O</i>:<i>O</i>':<i>O</i>''-tris{(\h^6^-
benzene)[(<i>R</i>)-1-(1-aminoethyl)naphthyl-
\k^2^<i>C</i>^2^,<i>N</i>]ruthenium(II)}
 hexafluoridophosphate dichloromethane
solvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.832(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4732(2)
_cell_length_b                   19.1377(5)
_cell_length_c                   12.0169(2)
_cell_measurement_reflns_used    6871
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     2638.28(9)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON  (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_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  0.050
_diffrn_reflns_av_sigmaI/netI    0.1122
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15434
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.990
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         12813
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0555P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                9862
_reflns_number_total             12813
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er2047.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2217753
_cod_database_fobs_code          2217753