Syn−AntiIsomerization by Intramolecular Alkene Rotation: Study of the Dynamics of the Bicyclo[2.2.1]hept-2-ene Ligands in a Diplatinum(I) Complex and Its Lewis Acid Adducts
Wachtler, Helmuth; Schuh, Walter; Augner, Sven; Hägele, Gerhard; Wurst, Klaus; Peringer, Paul; Organometallics 27 (2008) 1797–; doi:10.1021/om7010547

data_4070821
_publ_section_title
;
 Syn&#x2212;AntiIsomerization by Intramolecular Alkene Rotation: Study of
 the Dynamics of the Bicyclo[2.2.1]hept-2-ene Ligands in a Diplatinum(I)
 Complex and Its Lewis Acid Adducts
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1797
_journal_paper_doi               10.1021/om7010547
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C71 H70 Ag F6 O6 P3 Pt2 S2'
_chemical_formula_weight         1788.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.52(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.194(2)
_cell_length_b                   23.488(4)
_cell_length_c                   26.190(4)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.0
_cell_volume                     6841(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9459
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.561
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       prism
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.217
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    'constr, refined at C1, C2, C8 and C9'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         8902
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+28.3983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                7323
_reflns_number_total             8902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7010547-file003.cif
_cod_data_source_block           ppp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' 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 21/n'
_cod_database_code               4070821