CH···O hydrogen bonds in "clicked" diketopiperazine-based amide rotaxanes.
Dzyuba, Egor V.; Kaufmann, Lena; Löw, Nora L; Meyer, Annika K.; Winkler, Henrik D. F.; Rissanen, Kari; Schalley, Christoph A.; Organic letters 13 (2011) 4838–4841; doi:10.1021/ol201915j

data_1502438
_publ_section_title
;
 CH&#x00B7;&#x00B7;&#x00B7;O hydrogen bonds in &quot;clicked&quot;
 diketopiperazine-based amide rotaxanes.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              4838
_journal_page_last               4841
_journal_paper_doi               10.1021/ol201915j
_journal_volume                  13
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C75 H75 N10 O10'
_chemical_formula_sum            'C80 H94 Cl9 N7 O7'
_chemical_formula_weight         1584.67
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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             2011-06-23T09:00:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.210(3)
_cell_angle_beta                 94.228(3)
_cell_angle_gamma                112.025(3)
_cell_formula_units_Z            2
_cell_length_a                   12.3795(8)
_cell_length_b                   16.3654(10)
_cell_length_c                   21.5944(14)
_cell_measurement_reflns_used    10945
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.713
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     4039.0(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.171521E-1
_diffrn_orient_matrix_UB_12      -0.497462E-1
_diffrn_orient_matrix_UB_13      0.18595E-1
_diffrn_orient_matrix_UB_21      0.847161E-1
_diffrn_orient_matrix_UB_22      0.309865E-1
_diffrn_orient_matrix_UB_23      -0.62372E-2
_diffrn_orient_matrix_UB_31      0.134673E-1
_diffrn_orient_matrix_UB_32      0.30365E-1
_diffrn_orient_matrix_UB_33      0.421607E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.1765
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40610
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.6
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. SADABS v 2.03.; University of G\"ottingen: G\"ottingen,
        Germany, 2002.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         14042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.2584
_refine_ls_R_factor_gt           0.1375
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.339
_refine_ls_wR_factor_ref         0.3956
_reflns_number_gt                5529
_reflns_number_total             14042
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ol201915j_si_002.cif
_cod_data_source_block           pseudo-rotaxane
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4039.0(4)
_cod_database_code               1502438