Parahydrogen studies of H2 addition to Ir(I) complexes containing chiral phosphine-thioether ligands: implications for catalysis.
Malacea, Raluca; Daran, Jean-Claude; Duckett, Simon B.; Dunne, John P.; Godard, Cyril; Manoury, Eric; Poli, Rinaldo; Whitwood, Adrian C.; Dalton transactions (Cambridge, England : 2003)  (2006) 3350–3359; doi:10.1039/b601980c

data_7007226
_publ_section_title
;
 Parahydrogen studies of H2 addition to Ir(I) complexes containing
 chiral phosphine-thioether ligands: implications for catalysis.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3350
_journal_page_last               3359
_journal_paper_doi               10.1039/b601980c
_journal_year                    2006
_chemical_formula_moiety         'C30 H25 Cl Fe Ir O P S, 0.25(C Cl2)'
_chemical_formula_sum            'C30.25 H25 Cl1.5 Fe Ir O P S'
_chemical_formula_weight         768.79
_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                70.514(11)
_cell_angle_beta                 79.099(12)
_cell_angle_gamma                66.987(12)
_cell_formula_units_Z            2
_cell_length_a                   10.3886(11)
_cell_length_b                   10.4105(11)
_cell_length_c                   14.7920(14)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.13
_cell_volume                     1384.9(3)
_computing_cell_refinement       'IPDS software, 2.93 (Stoe, 2000)'
_computing_data_collection       'IPDS software, 2.93 (Stoe, 2000)'
_computing_data_reduction        'Stoe, Xred-1.07, 1996'
_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    'SIR-97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10375
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.624
_exptl_absorpt_correction_T_max  0.1657
_exptl_absorpt_correction_T_min  0.1354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       box
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.480
_refine_diff_density_min         -2.342
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5064
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                4096
_reflns_number_total             5064
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b601980c.txt
_cod_data_source_block           SPh
_cod_original_formula_sum        'C30.25 H25 Cl1.50 Fe Ir O P S'
_cod_database_code               7007226