Imidazolyl-PTA Derivatives as Water-Soluble (P,N) Ligands for Ruthenium-Catalyzed Hydrogenations
Krogstad, Donald A.; Guerriero, Antonella; Ienco, Andrea; Manca, Gabriele; Peruzzini, Maurizio; Reginato, Gianna; Gonsalvi, Luca; Organometallics 30 (2011) 6292–; doi:10.1021/om200896g

data_4065516
_publ_section_title
;
 Imidazolyl-PTA Derivatives as Water-Soluble (P,N) Ligands for
 Ruthenium-Catalyzed Hydrogenations
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6292
_journal_paper_doi               10.1021/om200896g
_journal_volume                  30
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C25 H37 I2 N4 O P Ru'
_chemical_formula_sum            'C25 H37 I2 N4 O P Ru'
_chemical_formula_weight         795.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_date             2011-10-22T10:26:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.501(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0001(7)
_cell_length_b                   8.2073(4)
_cell_length_c                   27.184(3)
_cell_measurement_reflns_used    5435
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8618
_cell_measurement_theta_min      4.2299
_cell_measurement_wavelength     0.71073
_cell_volume                     2842.2(4)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
        (compiled Sep 13 2010,14:28:38)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
        (compiled Sep 13 2010,14:28:38)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
        (compiled Sep 13 2010,14:28:38)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0361102
_diffrn_orient_matrix_UB_12      0.0364199
_diffrn_orient_matrix_UB_13      0.0130608
_diffrn_orient_matrix_UB_21      0.0226146
_diffrn_orient_matrix_UB_22      -0.044284
_diffrn_orient_matrix_UB_23      0.021941
_diffrn_orient_matrix_UB_31      0.0358305
_diffrn_orient_matrix_UB_32      0.0645727
_diffrn_orient_matrix_UB_33      0.0076946
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14333
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.93
_diffrn_reflns_theta_min         4.24
_exptl_absorpt_coefficient_mu    2.805
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.47371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
        (compiled Sep 13 2010,14:28:38)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         6370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                3653
_reflns_number_total             6370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200896g_si_002.cif
_cod_data_source_block           pant74
_cod_database_code               4065516