Addition of H2 on (Sulfur, Phosphorus, Sulfur)-Pincer-Based Rhodium(I), Iridium(I), Palladium(II), and Platinum(II) Complexes: Reactivity and Regioselectivity
Doux, Marjolaine; Ricard, Louis; Le Floch, Pascal; Jean, Yves; Organometallics 25 (2006) 1101–1111; doi:10.1021/om050900u

data_4074808
_publ_section_title
;
 Addition of H2 on (Sulfur, Phosphorus, Sulfur)-Pincer-Based Rhodium(I),
 Iridium(I), Palladium(II), and Platinum(II) Complexes: Reactivity
 and Regioselectivity
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1101
_journal_page_last               1111
_journal_paper_doi               10.1021/om050900u
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C62 H55 Cl4 Ir P4 S2'
_chemical_formula_weight         1322.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                85.2690(10)
_cell_angle_beta                 77.1100(10)
_cell_angle_gamma                73.9350(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3410(10)
_cell_length_b                   14.4510(10)
_cell_length_c                   18.6570(10)
_cell_measurement_reflns_used    251
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.0
_cell_volume                     2863.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40104
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    2.742
_exptl_absorpt_correction_T_max  0.7344
_exptl_absorpt_correction_T_min  0.5967
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.00083(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         16646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                14664
_reflns_number_total             16646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050900usi20051018_073418.cif
_cod_data_source_block           irspsh2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1     '
_cod_database_code               4074808