Activation of metal-bound eta5-C5Me5 groups to Diels-Alder addition of 3O2 and other dienophiles.
Boag, Neil M; Rao, K Mohan; Chemical communications (Cambridge, England) 34 (2009) 1499–1501; doi:10.1039/b818537a

data_7104252
_publ_section_title
;
 Activation of metal-bound eta5-C5Me5 groups to Diels-Alder addition of
 3O2 and other dienophiles.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1499
_journal_page_last               1501
_journal_paper_doi               10.1039/b818537a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C28 H42 I O2 P Pt'
_chemical_formula_sum            'C28 H42 I O2 P Pt'
_chemical_formula_weight         763.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 93.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.954(3)
_cell_length_b                   11.961(4)
_cell_length_c                   12.053(5)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      9.70
_cell_measurement_theta_min      2.66
_cell_volume                     1432.5(8)
_computing_cell_refinement       'SHELXTL Plus Release 3.4 (Nicolet, 1988)'
_computing_data_collection       'SHELXTL Plus Release 3.4 (Nicolet, 1988)'
_computing_data_reduction        'SHELXTL Plus Release 3.4 (Nicolet, 1988)'
_computing_molecular_graphics    'SHELXTL Version 5.03 (Siemens, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL Plus Release 3.4 (Nicolet, 1988)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens R3m/V'
_diffrn_measurement_method       'profile data from \q/2\q 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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.1024
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3645
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.053
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
5 reflections having 2\q between 11.59 and 17.67 degrees giving 175
\y scans used for parameter estimation
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.041
_refine_diff_density_min         -1.902
_refine_diff_density_rms         0.235
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.017(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3455
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+0.4385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                2440
_reflns_number_total             3455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818537a.txt
_cod_data_source_block           2b
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7104252