Mutual binding of polymer end-groups by complementary pi-pi-stacking: a molecular 'Roman Handshake'
Barnaby W. Greenland; Matthew B. Bird; Stefano Burattini; Rainer Cramer; Rachel K. O'Reilly; Joseph P. Patterson; Wayne Hayes; Christine J. Cardin; Howard M. Colquhoun; Chem.Commun. 49 (2013) 454–; doi:10.1039/c2cc35965k

data_7108739
_publ_section_title
;
 Mutual binding of polymer end-groups by complementary pi-pi-stacking: a
 molecular 'Roman Handshake'
;
_journal_name_full               Chem.Commun.
_journal_page_first              454
_journal_paper_doi               10.1039/c2cc35965k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C61 H38 N4 O6'
_chemical_formula_weight         922.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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_date             2012-02-07T16:58:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                85.468(7)
_cell_angle_beta                 71.607(6)
_cell_angle_gamma                83.252(7)
_cell_formula_units_Z            2
_cell_length_a                   12.0004(12)
_cell_length_b                   12.2208(12)
_cell_length_c                   18.0893(17)
_cell_measurement_temperature    100(2)
_cell_volume                     2497.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13713
_diffrn_reflns_theta_full        23.95
_diffrn_reflns_theta_max         23.95
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.4
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         5925
_refine_ls_number_restraints     367
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2516
_refine_ls_wR_factor_ref         0.272
_reflns_number_gt                3342
_reflns_number_total             5925
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc35965k.txt
_cod_data_source_block           t2
_cod_database_code               7108739