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_4087056
_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         'C30 H33 Cl2 N P Rh, C H2 Cl2'
_chemical_formula_sum            'C31 H35 Cl4 N P Rh'
_chemical_formula_weight         697.28
_chemical_name_systematic
;
 (((N-methyl)phenylimidoyl)diphenylphosphanyl) (pentamethyl-
cyclopentadienyl) Rhodium(III) dichloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 105.690(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   22.8273(19)
_cell_length_c                   15.6744(13)
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_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.4
_cell_volume                     3034.5(4)
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_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture with Photon100 detector'
_diffrn_measurement_method       'rotation in \f and \w, 0.5\%, shutterless'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_max       32
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_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_min         2.237
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.8677
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            red
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_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+2.5780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8047
_reflns_number_total             8904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om7b00057_si_002.cif
_cod_data_source_block           jcs038_compound_4a
_cod_depositor_comments
'Adding full bibliography for 4087056--4087059.cif.'
_cod_database_code               4087056
_shelx_estimated_absorpt_t_min   0.842
_shelx_estimated_absorpt_t_max   0.961
_shelxl_version_number           2014-3
_shelx_res_checksum              90587
_shelx_hkl_checksum              16876