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_4333327
_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         'C11 H10 F Ru  1+; C32 H12 B F24 1-'
_chemical_formula_sum            'C43 H22 B F25 Ru'
_chemical_formula_weight         1125.49
_chemical_name_common
'[Ru(\h^5^-C~5~H~5~)(\h^6^-C~6~H~5~F)][B{C~6~H~3~(CF~3~)~2~}~4~]'
_chemical_name_systematic
;      
pentahapto-cyclopentadienil-hexahapto-fluorbencene-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                92.57(3)
_cell_angle_beta                 90.22(3)
_cell_angle_gamma                118.70(3)
_cell_formula_units_Z            2
_cell_length_a                   12.943(3)
_cell_length_b                   13.232(3)
_cell_length_c                   14.614(3)
_cell_measurement_reflns_used    5454
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.978
_cell_measurement_theta_min      2.260
_cell_volume                     2192.2(11)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15229
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.79
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_diffrn_standards_decay_%        0.0018
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         7571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.391
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+10.6977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                6903
_reflns_number_total             7571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700674csup1.cif
_cod_data_source_block           pv0511
_cod_original_cell_volume        2192.3(8)
_cod_database_code               4333327