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_4109907
_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
'2(C42 H42 N28 O14), C30 H30 N12 O2, 2(H2 O), 1.736(I)'
_chemical_formula_sum            'C114 H178 I2 N68 O62'
_chemical_formula_weight         3747.04
_chemical_name_common            2CB7<L>I2.30H2O
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 90.641(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.524(2)
_cell_length_b                   12.6638(15)
_cell_length_c                   34.840(4)
_cell_measurement_reflns_used    6541
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.3
_cell_volume                     7731.2(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      223(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      606,606,606
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_measurement_specimen_support 'cactus needle'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0000269
_diffrn_orient_matrix_UB_12      -0.0789187
_diffrn_orient_matrix_UB_13      0.0010552
_diffrn_orient_matrix_UB_21      -0.0046773
_diffrn_orient_matrix_UB_22      0.0028457
_diffrn_orient_matrix_UB_23      0.0285635
_diffrn_orient_matrix_UB_31      -0.0568786
_diffrn_orient_matrix_UB_32      -0.0002453
_diffrn_orient_matrix_UB_33      -0.0026721
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            55983
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.38
_diffrn_source_current           5
_diffrn_source_voltage           20
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             3880
_exptl_crystal_id                'Isaacs 2CB7 + ... + H2O, HCl, KI'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.054
_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     1056
_refine_ls_number_reflns         13509
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0115P)^2^+9.95P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                9021
_reflns_number_total             13509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja073320ssi20070510_100002.cif
_cod_data_source_block           1382
_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_cell_volume        7731.1(16)
_cod_database_code               4109907
_diffrn_measurement_total_frames-ccd 1818
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.939
_diffrn_measurement_frame_time-ccd 23
_diffrn_measurement_total_time-ccd 15.23
_diffrn_measurement_frame_size-ccd 512