A New Doubly Interlocked [2]Catenane
Carlos Peinador; Víctor Blanco; José M. Quintela; Journal of the American Chemical Society 131 (2009) 920–921; doi:10.1021/ja8088372

data_4103838
_publ_section_title
;
 A New Doubly Interlocked [2]Catenane
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              920
_journal_page_last               921
_journal_paper_doi               10.1021/ja8088372
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C130 H144 F36 N16 O36 P4 Pd2 S4'
_chemical_formula_weight         3655.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 114.204(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   44.661(5)
_cell_length_b                   13.570(5)
_cell_length_c                   29.304(5)
_cell_measurement_reflns_used    9058
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      46.880
_cell_measurement_theta_min      5.212
_cell_volume                     16198(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            82038
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.9830
_exptl_absorpt_correction_T_min  0.8747
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7456
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.823
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1007
_refine_ls_number_reflns         16451
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.282
_refine_ls_R_factor_all          0.2033
_refine_ls_R_factor_gt           0.1182
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3223
_refine_ls_wR_factor_ref         0.3910
_reflns_number_gt                8348
_reflns_number_total             16451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8088372_si_002.cif
_cod_data_source_block           matrix_60s_0s
_cod_database_code               4103838