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_7113805
_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         'C109 H106 N34 O23 S2'
_chemical_formula_sum            'C109 H106 N34 O23 S2'
_chemical_formula_weight         2324.40
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.354(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.7503(6)
_cell_length_b                   17.8396(4)
_cell_length_c                   23.1278(5)
_cell_measurement_reflns_used    32211
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.4
_cell_volume                     11838.1(7)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
32211 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 =  1.0 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 =    6.30 Omega =    0.00 Kappa =    0.00  226 frames
Set 2 Theta =   -6.30 Kappa =   70.00 Phi   =    0.00   45 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       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            32211
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             4856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.595
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.644
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     791
_refine_ls_number_reflns         5455
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.253
_refine_ls_R_factor_gt           0.161
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.376
_refine_ls_wR_factor_ref         0.192
_reflns_number_gt                5455
_reflns_number_total             17674
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b311578j.txt
_cod_data_source_block           st1410
_cod_original_cell_volume        11838.0(4)
_cod_database_code               7113805