A new type of insulated molecular wire: a rotaxane derived from a metal-capped conjugated tetrayne
Nancy Weisbach; Zuzana Baranov; Sebastien Gauthier; Joseph H. Reibenspies; John A. Gladysz; Chem.Commun. 48 (2012) 7562–; doi:10.1039/c2cc33321j

data_7108057
_publ_section_title
;
 A new type of insulated molecular wire: a rotaxane derived from a
 metal-capped conjugated tetrayne
;
_journal_name_full               Chem.Commun.
_journal_page_first              7562
_journal_paper_doi               10.1039/c2cc33321j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C146 H126 F10 N2 O4 P4 Pt2 2CH2Cl2'
_chemical_formula_sum            'C148 H130 Cl4 F10 N2 O4 P4 Pt2'
_chemical_formula_weight         2846.54
_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                117.641(3)
_cell_angle_beta                 93.431(3)
_cell_angle_gamma                103.009(3)
_cell_formula_units_Z            2
_cell_length_a                   18.5889(8)
_cell_length_b                   20.1664(9)
_cell_length_c                   21.3140(10)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61.78
_cell_measurement_theta_min      2.38
_cell_volume                     6770.4(6)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'MWPC area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            126786
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    4.788
_exptl_absorpt_correction_T_max  0.8697
_exptl_absorpt_correction_T_min  0.3580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'colorless '
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate '
_exptl_crystal_F_000             2708
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1512
_refine_ls_number_reflns         19677
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+0.4316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                15986
_reflns_number_total             19677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33321j.txt
_cod_data_source_block           jgnw_sq-sr
_cod_original_cell_volume        6770.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C148 H130 F10 N2 O4 P4 Cl4 Pt2'
_cod_database_code               7108057