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_1551311
_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
'C256 H314 N40 O44 Si2, 13(C H3 O H), 2.98(H2 O)'
_chemical_formula_sum            'C262.51 H343.02 N40 O52 Si2'
_chemical_formula_weight         4947.07
_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-2018/3
_audit_update_record
;
2019-03-08 deposited with the CCDC.    2019-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.983(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.1473(3)
_cell_length_b                   36.4163(7)
_cell_length_c                   26.2800(5)
_cell_measurement_reflns_used    28310
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.77
_cell_measurement_theta_min      2.43
_cell_volume                     14779.4(5)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0325
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            89253
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        61.074
_diffrn_reflns_theta_max         61.073
_diffrn_reflns_theta_min         4.487
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.838
_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    1.112
_exptl_crystal_description       plate
_exptl_crystal_F_000             5284
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.712
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1247
_refine_ls_number_reflns         22382
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      2.708
_refine_ls_R_factor_all          0.2658
_refine_ls_R_factor_gt           0.2411
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6025
_refine_ls_wR_factor_ref         0.6246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15000
_reflns_number_total             22382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc01322a2.cif
_cod_data_source_block           8a
_cod_database_code               1551311
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.965
_shelx_res_checksum              40797