Directed self-assembly of a ring-in-ring complex.
Forgan, Ross S.; Friedman, Douglas C.; Stern, Charlotte L.; Bruns, Carson J.; Stoddart, J. Fraser; Chemical communications (Cambridge, England) 46 (2010) 5861–5863; doi:10.1039/c0cc00776e

data_7113080
_publ_section_title
;
 Directed self-assembly of a ring-in-ring complex.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5861
_journal_page_last               5863
_journal_paper_doi               10.1039/c0cc00776e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C297 H380 F96 N38 O64 P16 Pd4'
_chemical_formula_weight         8251.51
_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                72.664(2)
_cell_angle_beta                 79.146(2)
_cell_angle_gamma                71.025(2)
_cell_formula_units_Z            1
_cell_length_a                   19.0335(6)
_cell_length_b                   21.1652(7)
_cell_length_c                   26.7873(8)
_cell_measurement_reflns_used    3423
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.74
_cell_measurement_theta_min      2.47
_cell_volume                     9691.2(5)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27227
_diffrn_reflns_theta_full        54.59
_diffrn_reflns_theta_max         54.59
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.133
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.516163
_exptl_absorpt_correction_type   'Empirical, Twinabs (multi-scan)'
_exptl_absorpt_process_details   'TWINABS V2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4228
_exptl_crystal_size_max          0.822
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2345
_refine_ls_number_reflns         27227
_refine_ls_number_restraints     3777
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.1125
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3009
_refine_ls_wR_factor_ref         0.3507
_reflns_number_gt                17398
_reflns_number_total             27227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00776e.txt
_cod_data_source_block           n0075
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113080