Refolding Foldamers: Triazene-Arylene Oligomers That Change Shape with Chemical Stimuli
Simin Liu; Peter Y. Zavalij; Yiu-Fai Lam; Lyle Isaacs; Journal of the American Chemical Society 129 (2007) 11232–11241; doi:10.1021/ja073320s

data_4109904
_publ_section_title
;
 Refolding Foldamers: Triazene-Arylene Oligomers That Change Shape with
 Chemical Stimuli
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11232
_journal_page_last               11241
_journal_paper_doi               10.1021/ja073320s
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety
'C60 H60 N40 O20, C26 H28 N12 O2, I2, (H2 O)40'
_chemical_formula_sum            'C86 H168 I2 N52 O62'
_chemical_formula_weight         3176.52
_chemical_name_common            'CB10-diamine diiodide hydrate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.404(10)
_cell_length_b                   31.00(2)
_cell_length_c                   31.23(2)
_cell_measurement_reflns_used    4990
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      15.6
_cell_measurement_theta_min      2.3
_cell_volume                     13945(16)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      606,606,606,50
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0111177
_diffrn_orient_matrix_UB_12      -0.0148145
_diffrn_orient_matrix_UB_13      0.0281275
_diffrn_orient_matrix_UB_21      0.0498484
_diffrn_orient_matrix_UB_22      -0.0177879
_diffrn_orient_matrix_UB_23      -0.0133598
_diffrn_orient_matrix_UB_31      0.0472281
_diffrn_orient_matrix_UB_32      0.0224929
_diffrn_orient_matrix_UB_33      0.0076424
_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  0.0869
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45254
_diffrn_reflns_theta_full        17.50
_diffrn_reflns_theta_max         17.50
_diffrn_reflns_theta_min         1.47
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    not_measure
_exptl_crystal_description       prism
_exptl_crystal_F_000             6600
_exptl_crystal_id                'Isaacs CB10 & C26H26N12O2 + H2O + KI'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_platon_squeeze_details
; 
Electrons count in the voids is equivalent to ~ 160 water molecules/cell.
;
_refine_diff_density_max         1.311
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         4408
_refine_ls_number_restraints     775
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.1282
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.04P)^2^+318.5P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2711
_refine_ls_wR_factor_ref         0.2809
_reflns_number_gt                3384
_reflns_number_total             4408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja073320ssi20070510_095859.cif
_cod_data_source_block           1298
_cod_depositor_comments
;
 Removing the _chemical_name_systematic data item since it contains the
 common chemical name which is already recorded using the _chemical_name_common
 data item.

 Antanas Vaitkus,
 2018-10-12
;
_cod_database_code               4109904
_diffrn_measurement_total_frames-ccd 1868
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.933
_diffrn_measurement_frame_time-ccd 10
_diffrn_measurement_total_time-ccd 8.90
_diffrn_measurement_frame_size-ccd 512