An η2-Aryl−Metal Interaction Turns a Chiral Monodentate Phosphoramidite into a Chelating Ligand in (Sa,SRu,RC,RC)-[RuCl(η6-p-cymene) (O,O‘-(1,1‘-dinaphthyl-2,2‘-diyl)-N-(1-(1,2-η-1-naphthyl)ethyl)-N-(1-(1-naphthyl)ethyl)phosphoramidite-κP)]PF6
Huber, Dominik; Kumar, P. G. Anil; Pregosin, Paul S.; Mezzetti, Antonio; Organometallics 24 (2005) 5221–; doi:10.1021/om050686+

data_4083943
_publ_section_title
;
 An \h2-Aryl&#x2212;Metal Interaction Turns a Chiral Monodentate
 Phosphoramidite into a Chelating Ligand in
 (Sa,SRu,RC,RC)-[RuCl(\h6-p-cymene)
 (O,O&#x2018;-(1,1&#x2018;-dinaphthyl-2,2&#x2018;-diyl)-N-(1-(1,2-\h-1-naphthyl)ethyl)-N-(1-(1-naphthyl)ethyl)phosphoramidite-\kP)]PF6
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5221
_journal_paper_doi               10.1021/om050686+
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C55.5 H48 Cl4 F6 N O2 P2 Ru'
_chemical_formula_weight         1179.76
_chemical_name_systematic        ([RuCl(p-cymene)(phosphoramidite)]PF6
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                98.8220(10)
_cell_angle_beta                 96.6360(10)
_cell_angle_gamma                111.6590(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3040(8)
_cell_length_b                   13.7074(8)
_cell_length_c                   15.1350(9)
_cell_measurement_reflns_used    14245
_cell_measurement_temperature    201(2)
_cell_measurement_theta_max      28.275
_cell_measurement_theta_min      2.311
_cell_volume                     2489.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      201(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'BRUKER APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25914
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.64
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              MoK\a
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.8365
_exptl_absorpt_correction_T_min  0.6334
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'sadabs vers. 2.03'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.501
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         12262
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+2.0683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                11071
_reflns_number_total             12262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050686%2Bsi20050915_032639.cif
_cod_data_source_block           '[RuCl(p-cymene)(1,2-eta-1-kappaP]+'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_formula_sum        'C55.50 H48 Cl4 F6 N O2 P2 Ru'
_cod_database_code               4083943