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_7113079
_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            'C66 H90 F48 N16 O P8 Pd2'
_chemical_formula_weight         2496.10
_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                67.791(20)
_cell_angle_beta                 79.998(19)
_cell_angle_gamma                76.088(19)
_cell_formula_units_Z            1
_cell_length_a                   8.719(2)
_cell_length_b                   13.919(3)
_cell_length_c                   22.991(6)
_cell_measurement_reflns_used    246
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.02
_cell_measurement_theta_min      5.47
_cell_volume                     2496.7(11)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.662
_diffrn_measured_fraction_theta_max 0.662
_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
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_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1956
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6170
_diffrn_reflns_theta_full        66.27
_diffrn_reflns_theta_max         66.27
_diffrn_reflns_theta_min         4.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.383
_exptl_absorpt_correction_T_max  0.9000
_exptl_absorpt_correction_T_min  0.3759
_exptl_absorpt_correction_type   'Empirical, Twinabs (multi-scan)'
_exptl_absorpt_process_details   'TWINABS V2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1250
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.911
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         6170
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1076P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.2187
_reflns_number_gt                3582
_reflns_number_total             6170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00776e.txt
_cod_data_source_block           n0076
_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_cell_volume        2496.7(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113079