From Hetero- to Homochiral Bis(metallahelicene)s Based on a PtIII-PtIII Bonded Scaffold: Isomerization, Structure, and Chiroptical Properties
Emmanuel Anger; Mark Rudolph; Chengshuo Shen; Nicolas Vanthuyne; Loïc Toupet; Christian Roussel; Jochen Autschbach; Jeanne Crassous; Régis Réau; Journal of the American Chemical Society 133 (2011) 3800–3803; doi:10.1021/ja200129y

data_4105796
_publ_section_title
;
 From Hetero- to Homochiral Bis(metallahelicene)s Based on a PtIII-PtIII
 Bonded Scaffold: Isomerization, Structure, and Chiroptical Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3800
_journal_page_last               3803
_journal_paper_doi               10.1021/ja200129y
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C64 H46 Cl6 N2 O6 Pt2'
_chemical_formula_weight         1541.91
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.895(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8232(8)
_cell_length_b                   25.0490(10)
_cell_length_c                   15.2283(7)
_cell_measurement_temperature    140(2)
_cell_volume                     5613.5(5)
_computing_cell_refinement
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_collection
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_reduction
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 19.64
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_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  0.1398
_diffrn_reflns_av_sigmaI/netI    0.1554
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            81279
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    5.321
_exptl_absorpt_correction_T_max  0.6109
_exptl_absorpt_correction_T_min  0.3742
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'Alcock(1970) crystallographic computing,p271'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_description       prism
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.053
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         12244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.801
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                5892
_reflns_number_total             12244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja200129y_si_001.cif
_cod_data_source_block           ea188a2
_cod_database_code               4105796