Interplay of secondary and tertiary folding in abiotic foldamers
Mazzier, Daniela; De, Soumen; Wicher, Barbara; Maurizot, Victor; Huc, Ivan; Chemical Science  (2019) –; doi:10.1039/C9SC01322A

data_1551310
_publ_section_title
;
 Interplay of secondary and tertiary folding in abiotic foldamers
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC01322A
_journal_year                    2019
_chemical_formula_moiety
'2(C121 H148 N18 O21 Si), C6H14, 4.78(C H Cl3), 4O'
_chemical_formula_sum            'C252.78 H314.78 Cl14.33 N36 O46 Si2'
_chemical_formula_weight         5157.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-08 deposited with the CCDC.    2019-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                98.564(2)
_cell_angle_beta                 99.814(2)
_cell_angle_gamma                102.609(3)
_cell_formula_units_Z            1
_cell_length_a                   17.7180(6)
_cell_length_b                   18.1791(5)
_cell_length_c                   22.9828(6)
_cell_measurement_reflns_used    25338
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.82
_cell_measurement_theta_min      1.98
_cell_volume                     6983.8(4)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies, 2015)'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies, 2015)'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies, 2015)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Microfocus rotating Cu anode Rigaku FRX 3kW'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            79828
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.618
_diffrn_reflns_theta_min         1.988
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.983
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       plate
_exptl_crystal_F_000             2723
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1440
_refine_ls_number_reflns         26994
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      2.131
_refine_ls_R_factor_all          0.1799
_refine_ls_R_factor_gt           0.1523
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3751
_refine_ls_wR_factor_ref         0.3988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17895
_reflns_number_total             26994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc01322a2.cif
_cod_data_source_block           4
_cod_database_code               1551310
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.588
_shelx_estimated_absorpt_t_max   0.943
_shelx_res_checksum              66231