Folding of aromatic oligoimides of trans-1,2-diaminocyclohexaneElectronic supplementary information (ESI) available: CD spectra and experimental details. See http://www.rsc.org/suppdata/cc/b1/b110446b/
Gawronski, Jacek; Gawronska, Krystyna; Grajewski, Jakub; Kacprzak, Karol; Rychlewska, Urszula; Chemical Communications  (2002) 582–; doi:10.1039/b110446b

data_7114316
_publ_section_title
;
 Folding of aromatic oligoimides of trans-1,2-diaminocyclohexaneElectronic
 supplementary information (ESI) available: CD spectra and experimental
 details. See http://www.rsc.org/suppdata/cc/b1/b110446b/
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              582
_journal_paper_doi               10.1039/b110446b
_journal_year                    2002
_chemical_formula_sum            'C48 H40 N6 O8'
_chemical_formula_weight         828.86
_chemical_melting_point          155/340-343C
_chemical_name_systematic
; 
trans-(2R,2'R)-bis-(2-phthalimidecyclohexyl)pyromellitdiimide
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 121.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.283(4)
_cell_length_b                   11.023(2)
_cell_length_c                   11.901(2)
_cell_measurement_reflns_used    2431
_cell_measurement_temperature    150(2)
_cell_volume                     2039.1(9)
_computing_cell_refinement       'Kuma KM4CCD software'
_computing_data_collection
;
Kuma KM4CCD software (Kuma Diffraction, 1999)
;
_computing_data_reduction        'Kuma KM4CCD software'
_computing_molecular_graphics    'Simens Analytical X-Ray Instruments (1989)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Kuma KM4CCD \k-geometry diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5409
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9725
_exptl_absorpt_correction_T_min  0.9635
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack
;
0(10) 
The absolute structure of the crystals was assumed from the known absolute 
configuration of the reagents used in the synthesis.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         1884
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                1306
_reflns_number_total             1884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110446b.txt
_cod_data_source_block           tripyrid
_cod_original_cell_volume        2039.1(7)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7114316