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_7113081
_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            'C117 H162.5 F48 N18.5 O15.5 P8 Pd2'
_chemical_formula_weight         3448.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.9360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.2493(3)
_cell_length_b                   17.8612(3)
_cell_length_c                   23.4887(3)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.32
_cell_volume                     7646.2(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            139290
_diffrn_reflns_theta_full        30.46
_diffrn_reflns_theta_max         30.46
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.9393
_exptl_absorpt_correction_T_min  0.8505
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3524
_exptl_crystal_size_max          0.673
_exptl_crystal_size_mid          0.401
_exptl_crystal_size_min          0.224
_refine_diff_density_max         2.036
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1124
_refine_ls_number_reflns         23188
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1861P)^2^+3.3797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2422
_refine_ls_wR_factor_ref         0.2840
_reflns_number_gt                13668
_reflns_number_total             23188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00776e.txt
_cod_data_source_block           n0049
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_original_formula_sum        'C117 H162.50 F48 N18.50 O15.50 P8 Pd2'
_cod_database_code               7113081