Rhodium(i) and iridium(i) complexes with bidentate N,N and P,N ligands as catalysts for the hydrothiolation of alkynesBased on the presentation given at Dalton Discussion No. 6, 9?11th September 2003, University of York, UK.Electronic supplementary information (ESI) available: Listing of 1H NMR data for the alkenyl protons of alkenyl sulfides. See http://www.rsc.org/suppdata/dt/b3/b303774f/
Burling, Suzanne; Field, Leslie D.; Messerle, Barbara A.; Vuong, Khuong Q.; Turner, Peter; Dalton Transactions  (2003) 4181–; doi:10.1039/b303774f

data_7031149
_publ_section_title
;
 Rhodium(i) and iridium(i) complexes with bidentate N,N and P,N ligands as
 catalysts for the hydrothiolation of alkynesBased on the presentation
 given at Dalton Discussion No. 6, 9?11th September 2003, University of
 York, UK.Electronic supplementary information (ESI) available: Listing of
 1H NMR data for the alkenyl protons of alkenyl sulfides. See
 http://www.rsc.org/suppdata/dt/b3/b303774f/
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              4181
_journal_paper_doi               10.1039/b303774f
_journal_year                    2003
_chemical_formula_sum            'C49 H49 B Ir N2 P'
_chemical_formula_weight         899.88
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   34.832(8)
_cell_length_b                   55.975(13)
_cell_length_c                   8.1474(19)
_cell_measurement_reflns_used    1020
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.292
_cell_measurement_theta_min      2.593
_cell_volume                     15885(6)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics
;
teXsan for Windows (MSC, 1997), XSHELL (Bruker, 2000) 
xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
ORTEPII  (Johnson,C.K., 1976). 
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream. 
;
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       74
_diffrn_reflns_limit_k_min       -74
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            39465
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0.2
_diffrn_standards_number         663
_exptl_absorpt_coefficient_mu    3.440
_exptl_absorpt_correction_T_max  0.567
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Gaussian (Coppens et al., 1965) 
XPREP  (Bruker, 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7264
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.178
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.590
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         9565
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.590
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0363
_reflns_number_gt                9216
_reflns_number_total             9565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303774f.txt
_cod_data_source_block           bam5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'F d d 2    '
_cod_database_code               7031149