Use of solvent to regulate the degree of polymerisation in weakly associated supramolecular oligomers
Steffen Bahring; Dong Sub Kim; Troels Duedal; Vincent M. Lynch; Kent A. Nielsen; Jan O. Jeppesen; Jonathan L. Sessler; Chem.Commun. 50 (2014) 5497–; doi:10.1039/C4CC01514B

data_7113311
_publ_section_title
;
 Use of solvent to regulate the degree of polymerisation in weakly
 associated supramolecular oligomers
;
_journal_name_full               Chem.Commun.
_journal_page_first              5497
_journal_paper_doi               10.1039/C4CC01514B
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         '2 C68 H84 N4 S24, 2 C16 H10 N4 O12, 3 C H Cl3'
_chemical_formula_sum            'C85.5 H95.5 Cl4.5 N8 O12 S24'
_chemical_formula_weight         2356.16
_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                78.315(7)
_cell_angle_beta                 84.749(6)
_cell_angle_gamma                79.607(6)
_cell_formula_units_Z            4
_cell_length_a                   21.397(6)
_cell_length_b                   22.344(6)
_cell_length_c                   22.907(6)
_cell_measurement_reflns_used    7671
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     10532(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCX-Mini with Mercury 2 CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.2260
_diffrn_reflns_av_sigmaI/netI    0.3068
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            92564
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   mulit-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4884
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2440
_refine_ls_number_reflns         36998
_refine_ls_number_restraints     1612
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.3141
_refine_ls_R_factor_gt           0.1478
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2394
_refine_ls_wR_factor_ref         0.3375
_reflns_number_gt                12107
_reflns_number_total             36998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc01514b2.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C85.50 H95.50 Cl4.50 N8 O12 S24'
_cod_database_code               7113311