Iminophosphanes: Synthesis, Rhodium Complexes, and Ruthenium(II)-Catalyzed Hydration of Nitriles.
Rong, Mark K.; van Duin, Koen; van Dijk, Tom; de Pater, Jeroen J. M.; Deelman, Berth-Jan; Nieger, Martin; Ehlers, A. W.; Slootweg, J. Chris; Lammertsma, Koop; Organometallics 36 (2017) 1079–1090; doi:10.1021/acs.organomet.7b00057

data_4087059
_publ_section_title
;
 Iminophosphanes: Synthesis, Rhodium Complexes, and
 Ruthenium(II)-Catalyzed Hydration of Nitriles.
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1079
_journal_page_last               1090
_journal_paper_doi               10.1021/acs.organomet.7b00057
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety
'C31 H33 F3 N O3 P Rh S, C4 H2 Ag2 Cl2 F9 O9 S3'
_chemical_formula_sum            'C35 H35 Ag2 Cl2 F12 N O12 P Rh S4'
_chemical_formula_weight         1438.40
_chemical_name_systematic
;
 (((N-methyl)phenylimidoyl)diphenylphospanyl)(pentamethylcyclopentadienyl)
Rhodium(III) trifluorosulfonate tris(trifluorosulfonate) di-silver(I)
dichloromethane solvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.496(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7340(2)
_cell_length_b                   41.0647(6)
_cell_length_c                   9.9590(1)
_cell_measurement_reflns_used    9302
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     4797.14(12)
_computing_cell_refinement       SAINT
_computing_data_collection       APEXII
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  publCIF
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'rotation in \f and \w, 0.5\%'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            79507
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         1.736
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         11006
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0174P)^2^+9.9350P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10140
_reflns_number_total             11006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om7b00057_si_002.cif
_cod_data_source_block           jcs020_n_compound_7a
_cod_depositor_comments
'Adding full bibliography for 4087056--4087059.cif.'
_cod_database_code               4087059
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.885
_shelxl_version_number           2013-2
_shelx_res_checksum              76879
_shelx_hkl_checksum              24572