Group 10 Transition-Metal Complexes of an Ambiphilic PSB-Ligand: Investigations into η3(BCC)-Triarylborane Coordination
Emslie, David J. H.; Harrington, Laura E.; Jenkins, Hilary A.; Robertson, Craig M.; Britten, James F.; Organometallics 27 (2008) 5317–; doi:10.1021/om800670e

data_4072212
_publ_section_title
;
 Group 10 Transition-Metal Complexes of an Ambiphilic PSB-Ligand:
 Investigations into \h3(BCC)-Triarylborane Coordination
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5317
_journal_paper_doi               10.1021/om800670e
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C47 H48 I P2 Pt S, C1.74 H3.48 Cl3.48, I'
_chemical_formula_sum            'C48.74 H51.48 Cl3.48 I2 P2 Pt S'
_chemical_formula_weight         1303.52
_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                84.9360(10)
_cell_angle_beta                 84.0330(10)
_cell_angle_gamma                89.1790(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8451(4)
_cell_length_b                   15.2773(8)
_cell_length_c                   17.2635(9)
_cell_measurement_reflns_used    4029
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.05
_cell_measurement_theta_min      2.38
_cell_volume                     2572.4(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38565
_diffrn_reflns_theta_full        30.62
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    4.242
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sharktooth
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.015
_refine_diff_density_min         -2.999
_refine_diff_density_rms         0.258
_refine_ls_extinction_coef       0.0030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         15429
_refine_ls_number_restraints     316
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0916P)^2^+0.5969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                9992
_reflns_number_total             15429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800670e_si_006.cif
_cod_data_source_block           dep1
_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               4072212