Identification of a Foldaxane Kinetic Byproduct during Guest-Induced Single to Double Helix Conversion
Quan Gan; Yann Ferrand; Nagula Chandramouli; Brice Kauffmann; Christophe Aube; Didier Dubreuil; Ivan Huc; Journal of the American Chemical Society 134 (2012) 15656–15659; doi:10.1021/ja3064364

data_4118665
_publ_section_title
;
 Identification of a Foldaxane Kinetic Byproduct during Guest-Induced
 Single to Double Helix Conversion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15656
_journal_page_last               15659
_journal_paper_doi               10.1021/ja3064364
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C179 H179 Cl9 N44 O28'
_chemical_formula_weight         3713.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-05-02 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.453(5)
_cell_length_b                   37.806(8)
_cell_length_c                   25.788(5)
_cell_measurement_temperature    100(2)
_cell_volume                     20706(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  monochromator
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.82650
_diffrn_reflns_av_R_equivalents  0.1509
_diffrn_reflns_av_sigmaI/netI    0.1142
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            100361
_diffrn_reflns_theta_full        24.15
_diffrn_reflns_theta_max         24.15
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       needle
_exptl_crystal_F_000             8000
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0088(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.455
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2342
_refine_ls_number_reflns         20647
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.460
_refine_ls_R_factor_all          0.1773
_refine_ls_R_factor_gt           0.1554
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3787
_refine_ls_wR_factor_ref         0.3959
_reflns_number_gt                14386
_reflns_number_total             20647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3064364_si_002.cif
_cod_data_source_block           pn2tn2p
_cod_original_cell_volume        20707(7)
_cod_database_code               4118665