Influence of Ligand Polarizability on the Reversible Binding of O2 by trans-[Rh(X)(XNC)(PPh3)2] (X = Cl, Br, SC6F5, C2Ph; XNC = Xylyl Isocyanide). Structures and a Kinetic Study
Laurence Carlton; Lebohang V. Mokoena; Manuel A. Fernandes; Inorganic Chemistry 47 (2008) 8696–8703; doi:10.1021/ic800478g

data_4305479
_publ_contact_author_address
;Molecular Sciences Institute
School of Chemistry
University of the Witwatersrand
PO Wits 2050
Johannesburg
South Africa
;
_publ_contact_author_email       laurence.carlton@wits.ac.za
_publ_contact_author_fax         'Int +27 11 7176749'
_publ_contact_author_name        'Laurence Carlton'
_publ_contact_author_phone       'Int +27 11 7176727'
_publ_section_title
;
Influence of Ligand Polarizability on the Reversible Binding of
O2 by trans-[Rh(X)(XNC)(PPh3)2] (X = Cl, Br, SC6F5, C2Ph; XNC = Xylyl
Isocyanide). Structures and a Kinetic Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8696
_journal_page_last               8703
_journal_paper_doi               10.1021/ic800478g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C51 H39 F5 N P2 Rh S, 0.5(C4 H10 O)'
_chemical_formula_sum            'C53 H44 F5 N O0.5 P2 Rh S'
_chemical_formula_weight         994.80
_chemical_name_systematic
;
 ?
;
_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                69.599(2)
_cell_angle_beta                 77.881(2)
_cell_angle_gamma                64.300(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3062(16)
_cell_length_b                   13.5965(16)
_cell_length_c                   15.0540(18)
_cell_measurement_reflns_used    968
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.74
_cell_volume                     2294.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14651
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.8192
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Face indexed absorption corrections carried out with XPREP
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismic
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9845
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0385P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                7495
_reflns_number_total             9845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800478g_si_001_3.cif
_cod_data_source_block           Compound3
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C53 H44 F5 N O0.50 P2 Rh S'
_cod_database_code               4305479