Dynamic Devices. Shape Switching and Substrate Binding in Ion-Controlled Nanomechanical Molecular Tweezers
Anne Petitjean; Richard G. Khoury; Nathalie Kyritsakas; Jean-Marie Lehn; Journal of the American Chemical Society 126 (2004) 6637–6647; doi:10.1021/ja031915r

data_4112600
_publ_section_title
;
 Dynamic Devices. Shape Switching and Substrate Binding in Ion-Controlled
 Nanomechanical Molecular Tweezers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6637
_journal_page_last               6647
_journal_paper_doi               10.1021/ja031915r
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C55 H35 F6 N7 O7 S2 Zn'
_chemical_formula_sum            'C55 H35 F6 N7 O7 S2 Zn'
_chemical_formula_weight         1149.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.685(5)
_cell_angle_beta                 84.946(5)
_cell_angle_gamma                64.653(5)
_cell_formula_units_Z            2
_cell_length_a                   13.0955(2)
_cell_length_b                   13.1668(2)
_cell_length_c                   15.9645(3)
_cell_measurement_temperature    173
_cell_volume                     2409.96(13)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
  15900 reflections were collected using program Collect
 ("Collect" Data collection software, Nonius B.V., 1998)
 The conditions were as follow : crystal to detector distance =  36. mm.
 Scan angle =  1.8 deg 1 scans of   50 sec per frame.
 Data collection was divided into  2 set(s)
 with the following starting angles and number of frames :

 Set 1 Theta =    6.30 Omega =    0.00 Kappa =    0.00   91 frames
 Set 2 Theta =   -4.90 Kappa = -167.00 Phi   =    0.00   24 frames
 Friedel pairs were averaged. Internal R = 0.04
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15900
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.356
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     703
_refine_ls_number_reflns         5337
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.104
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.167
_refine_ls_wR_factor_ref         0.039
_reflns_number_gt                5337
_reflns_number_total             10798
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ja031915rsi20031223_051031.cif
_cod_data_source_block           st961
_cod_database_code               4112600