Formation of [3]Catenanes from 10 Precursors via Multicomponent Coordination-Driven Self-Assembly of Metallarectangles
Shijun Li; Jianying Huang; Timothy R. Cook; J. Bryant Pollock; Hyunuk Kim; Ki-Whan Chi; Peter J. Stang; Journal of the American Chemical Society 135 (2013) 2084–2087; doi:10.1021/ja3118812

data_4119335
_publ_section_title
;
 Formation of [3]Catenanes from 10 Precursors via Multicomponent
 Coordination-Driven Self-Assembly of Metallarectangles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2084
_journal_page_last               2087
_journal_paper_doi               10.1021/ja3118812
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C84 H140 F15 N4 O31 P5 Pt2 S3'
_chemical_formula_weight         2628.21
_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                105.22(3)
_cell_angle_beta                 94.06(3)
_cell_angle_gamma                104.83(3)
_cell_formula_units_Z            2
_cell_length_a                   15.028(3)
_cell_length_b                   19.542(4)
_cell_length_c                   22.785(5)
_cell_measurement_temperature    100(2)
_cell_volume                     6173(3)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'ADSC Quantum software'
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'Materials Studio 5.0'
_computing_publication_material  'Materials Studio 5.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'Supramolecular Crystallography Beamline 2D'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33781
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    3.319
_exptl_absorpt_correction_T_max  0.5565
_exptl_absorpt_correction_T_min  0.4359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             2668
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.153
_refine_diff_density_min         -1.676
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.0212(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.702
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1146
_refine_ls_number_reflns         17209
_refine_ls_number_restraints     359
_refine_ls_restrained_S_all      1.716
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.1183
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3579
_refine_ls_wR_factor_ref         0.3672
_reflns_number_gt                14664
_reflns_number_total             17209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3118812_si_002.cif
_cod_data_source_block           p-1
_cod_original_cell_volume        6173(2)
_cod_database_code               4119335