Coupled Nanomechanical Motions: Metal-Ion-Effected, pH-Modulated, Simultaneous Extension/Contraction Motions of Double-Domain Helical/Linear Molecular Strands.
Stadler, Adrian-Mihail; Lehn, Jean-Marie P; Journal of the American Chemical Society 136 (2014) 3400–3409; doi:10.1021/ja408752m

data_4121511
_publ_section_title
;
 Coupled Nanomechanical Motions: Metal-Ion-Effected, pH-Modulated,
 Simultaneous Extension/Contraction Motions of Double-Domain
 Helical/Linear Molecular Strands.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3400
_journal_page_last               3409
_journal_paper_doi               10.1021/ja408752m
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C60 H53 F24 N23 O24 Pb4 S8, 2(C2 H3 N), O'
_chemical_formula_sum            'C32 H29.5 F12 N12.5 O12.5 Pb2 S4'
_chemical_formula_weight         1559.80
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.1
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_cell_volume                     4769.33(8)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
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_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0512
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_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.063
_diffrn_reflns_theta_min         1.241
_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         27885
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_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+1.8928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             27885
_reflns_threshold_expression     'I > 2\s(I)'
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