Structure and protonation of the bis-ethylene adduct [Pt(�-PBut2)(?2-CH2?CH2)]2. Pt?H?P agostic interaction and proton scrambling
Leoni, Piero; Marchetti, Fabio; Marchetti, Lorella; Passarelli, Vincenzo; Chemical Communications  (2004) 2346–2347; doi:10.1039/b408081e

data_7111389
_publ_section_title
;
 Structure and protonation of the bis-ethylene adduct
 [Pt(&#xFFFD;-PBut2)(?2-CH2?CH2)]2. Pt?H?P agostic interaction and proton
 scrambling
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2346
_journal_page_last               2347
_journal_paper_doi               10.1039/b408081e
_journal_year                    2004
_chemical_formula_moiety         'C20 H44 P2 Pt2'
_chemical_formula_sum            'C20 H44 P2 Pt2'
_chemical_formula_weight         736.67
_chemical_name_systematic
;
bis-(Di-t-butylphosphido)-bis-(\h^2^-ethylene-platinum)
;
_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                95.405(16)
_cell_angle_beta                 99.22(2)
_cell_angle_gamma                111.029(18)
_cell_formula_units_Z            1
_cell_length_a                   8.250(2)
_cell_length_b                   8.4061(14)
_cell_length_c                   9.9730(14)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.77
_cell_measurement_theta_min      5.48
_cell_volume                     628.5(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'WINGX-1.64 (Farrugia, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2669
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.10
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.244
_exptl_absorpt_correction_T_max  0.3262
_exptl_absorpt_correction_T_min  0.0434
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.896
_refine_diff_density_min         -1.832
_refine_diff_density_rms         0.253
_refine_ls_extinction_coef       0.0189(17)
_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   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0618P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                1984
_reflns_number_total             2168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b408081esup1.cif
_cod_data_source_block           plafet
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        628.6(2)
_cod_database_code               7111389