Reversible folding/unfolding of linear molecular strands into helical channel-like complexes upon proton-modulated binding and release of metal ions
Stadler, Adrian-Mihail; Kyritsakas, Nathalie; Lehn, Jean-Marie; Chemical Communications  (2004) 2024–2025; doi:10.1039/b407168a

data_7111356
_publ_section_title
;
 Reversible folding/unfolding of linear molecular strands into helical
 channel-like complexes upon proton-modulated binding and release of metal
 ions
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2024
_journal_page_last               2025
_journal_paper_doi               10.1039/b407168a
_journal_year                    2004
_chemical_formula_moiety         'C49 H44 F12 N16 O13 Pb2 S4'
_chemical_formula_sum            'C49 H44 F12 N16 O13 Pb2 S4'
_chemical_formula_weight         1835.61
_chemical_name_systematic        ' ?'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 95.117(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2500(2)
_cell_length_b                   17.5684(2)
_cell_length_c                   24.0749(3)
_cell_measurement_reflns_used    19130
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.4
_cell_volume                     6424.40(15)
_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_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
19130 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 =  0.8 deg 1 scans of   90 sec per frame.
Data collection was divided into  2 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    8.80 Omega =    0.00 Kappa =    0.00  227 frames
Set 2 Theta =   -6.70 Kappa = -163.00 Phi   =    0.00   56 frames
Friedel pairs were averaged. Internal R = 0.05
;
_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  0.050
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19130
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.471
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.90
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.819
_refine_diff_density_min         -1.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.630
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    43
_refine_ls_number_parameters     838
_refine_ls_number_reflns         11550
_refine_ls_number_restraints     -16
_refine_ls_R_factor_all          0.126
_refine_ls_R_factor_gt           0.071
_refine_ls_shift/esd_mean        0.010
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.254
_refine_ls_wR_factor_ref         0.086
_reflns_number_gt                11550
_reflns_number_total             19130
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b407168asup1.cif
_cod_data_source_block           st1318
_cod_original_cell_volume        6424.4(1)
_cod_database_code               7111356