Contraction/extension molecular motion by protonation/deprotonation induced structural switching of pyridine derived oligoamides
Kolomiets, Elena; Berl, Volker; Odriozola, Ibon; Stadler, Adrian-Mihail; Kyritsakas, Nathalie; Lehn, Jean-Marie; Chemical Communications  (2003) 2868–; doi:10.1039/b311578j

data_7113806
_publ_section_title
;
 Contraction/extension molecular motion by protonation/deprotonation
 induced structural switching of pyridine derived oligoamides
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2868
_journal_paper_doi               10.1039/b311578j
_journal_year                    2003
_chemical_formula_moiety         'C47 H42 F12 N16 O20 S4'
_chemical_formula_sum            'C47 H42 F12 N16 O20 S4'
_chemical_formula_weight         1507.19
_chemical_name_systematic        ' ?'
_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                81.144(5)
_cell_angle_beta                 86.481(5)
_cell_angle_gamma                68.789(5)
_cell_formula_units_Z            2
_cell_length_a                   13.0862(2)
_cell_length_b                   14.0503(2)
_cell_length_c                   17.3915(4)
_cell_measurement_temperature    173
_cell_volume                     2945.46(14)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
17190 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 =  1.9 deg 1 scans of   60 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   96 frames
Set 2 Theta =   -8.50 Kappa =  134.00 Phi   =    0.00   26 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       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17190
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.70
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.110
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     892
_refine_ls_number_reflns         7929
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.101
_refine_ls_R_factor_gt           0.084
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.180
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                7929
_reflns_number_total             17190
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b311578j.txt
_cod_data_source_block           st1418
_cod_original_cell_volume        2945.47(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113806