Structural elucidation of foldamers with no long range conformational order
Mayumi Kudo; Victor Maurizot; Hyuma Masu; Aya Tanatani; Ivan Huc; Chem.Commun. 50 (2014) 10090–; doi:10.1039/C4cc03822C

data_7115527
_publ_section_title
;
 Structural elucidation of foldamers with no long range conformational
 order
;
_journal_name_full               Chem.Commun.
_journal_page_first              10090
_journal_paper_doi               10.1039/C4cc03822C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C90 H122 N12 O15 Si'
_chemical_formula_weight         1640.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.315(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9924(7)
_cell_length_b                   27.8784(11)
_cell_length_c                   26.0023(10)
_cell_measurement_temperature    120
_cell_volume                     12217.6(8)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker APEXII Ultra CCD area detector'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.1500
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            56324
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.858
_diffrn_reflns_theta_min         2.334
_diffrn_source                   'Bruker TXS fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.892
_exptl_crystal_description       plate
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1125
_refine_ls_number_reflns         20816
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.2309
_refine_ls_R_factor_gt           0.1210
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1929P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3059
_refine_ls_wR_factor_ref         0.3592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6211
_reflns_number_total             20816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc03822c2.cif
_cod_data_source_block           u120809mas1_sq
_cod_database_code               7115527
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.983