Coordinatively Unsaturated Semisandwich Complexes of Ruthenium with Phosphinoamine Ligands and Related Species: A Complex Containing (R,R)-1,2-Bis((diisopropylphosphino)amino)cyclohexane in a New Coordination Form κ3P,P‘,N-η2-P,N
Palacios, M. Dolores; Puerta, M. Carmen; Valerga, Pedro; Lledós, Agustí; Veilly, Edouard; Inorganic Chemistry 46 (2007) 6958–6967; doi:10.1021/ic700674c

data_4333326
_publ_section_title
;
 Coordinatively Unsaturated Semisandwich Complexes of Ruthenium with
 Phosphinoamine Ligands and Related Species:&#x00A0; A Complex Containing
 (R,R)-1,2-Bis((diisopropylphosphino)amino)cyclohexane in a New
 Coordination Form \k3P,P&#x2018;,N-\h2-P,N
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6958
_journal_page_last               6967
_journal_paper_doi               10.1021/ic700674c
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C24 H49 N2 O2 P2 Ru, C32 H12 B F24'
_chemical_formula_sum            'C56 H61 B F24 N2 O2 P2 Ru'
_chemical_formula_weight         1423.89
_chemical_name_common
;
[Ru(\h^5^-C~5~Me~5~){P^i^Pr~2~NHCH~2~CH~2~NHP^i^Pr~2~-\k^2^-P,P'}(\h^2^-O~2~)]
[B{C~8~H~3~F~6~}~4~]
;
_chemical_name_systematic
;
pentahapto-pentamethylcyclopentadienyl-{bis((diisopropylphosphino)amino)
ethane-\k^2^-P,P'}-dihapto-dioxygen-ruthenium (II) 
tetrakis{3,5-bis(trifluoromethyl)phenyl}borate
;
_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                98.52(3)
_cell_angle_beta                 102.84(3)
_cell_angle_gamma                100.43(3)
_cell_formula_units_Z            2
_cell_length_a                   14.176(3)
_cell_length_b                   14.483(3)
_cell_length_c                   15.648(3)
_cell_measurement_reflns_used    3408
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.656
_cell_measurement_theta_min      2.181
_cell_volume                     3020.6(13)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 vers. 1.08 (Faruggia, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '1700 omega scan frames, 0.3 deg, 10 sec'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21139
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.76
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_diffrn_standards_decay_%        0.0057
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         10444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+4.6938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                9226
_reflns_number_total             10444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700674csup1.cif
_cod_data_source_block           pv0625
_cod_depositor_comments
;
 Replacing the "\K" substring with the "\k" substring in the
 values of the _chemical_name_common and _chemical_name_systematic
 data items.

 Antanas Vaitkus,
 2017-03-29
;
_cod_original_cell_volume        3020.6(10)
_cod_database_code               4333326