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_4109905
_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 H30 N14), I2, (H2 O)27.5'
_chemical_formula_sum            'C86 H145 I2 N54 O47.5'
_chemical_formula_weight         2949.36
_chemical_name_common            CB10
_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                   14.1949(6)
_cell_length_b                   31.3303(12)
_cell_length_c                   31.2811(12)
_cell_measurement_reflns_used    7901
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      22.7
_cell_measurement_theta_min      2.3
_cell_volume                     13911.7(10)
_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      220(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      606,606,606,50
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'cactus needle'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0069648
_diffrn_orient_matrix_UB_12      -0.0058813
_diffrn_orient_matrix_UB_13      0.0311898
_diffrn_orient_matrix_UB_21      0.0175043
_diffrn_orient_matrix_UB_22      0.0303070
_diffrn_orient_matrix_UB_23      0.0066216
_diffrn_orient_matrix_UB_31      -0.0678681
_diffrn_orient_matrix_UB_32      0.0082870
_diffrn_orient_matrix_UB_33      -0.0016208
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            81249
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.33
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        -0.14
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             6100
_exptl_crystal_id
'Isaacs CB10 + (NH3-Ph-NH-C3N3(NH3)-NH)2Ph in H2O, CF3COOH, KI'
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1497
_refine_ls_number_reflns         9073
_refine_ls_number_restraints     1391
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.01P)^2^+75.6P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                6987
_reflns_number_total             9073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja073320ssi20070510_095925.cif
_cod_data_source_block           1350
_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_original_formula_sum        'C86 H145 I2 N54 O47.50'
_cod_database_code               4109905
_diffrn_measurement_total_frames-ccd 1868
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.939
_diffrn_measurement_frame_time-ccd 33
_diffrn_measurement_total_time-ccd 20.83
_diffrn_measurement_frame_size-ccd 512