An atomistic view of rigid crystalline supramolecular polymers derived from short amphiphilic, α,β hybrid peptide
Misra, Rajkumar; Netti, Francesca; Koren, Gil; Dan, Yoav; Chakraborty, Priyadarshi; Cohen, Sidney R.; Shimon, Linda J. W.; Beck, Roy; Adler-Abramovich, Lihi; Polymer Chemistry 13 (2022) 6223–6228; doi:10.1039/D2PY01072K

data_1567861
_publ_section_title
;
 An atomistic view of rigid crystalline supramolecular polymers derived
 from short amphiphilic, \a,\b hybrid peptide
;
_journal_issue                   44
_journal_name_full               'Polymer Chemistry'
_journal_page_first              6223
_journal_page_last               6228
_journal_paper_doi               10.1039/D2PY01072K
_journal_volume                  13
_journal_year                    2022
_chemical_absolute_configuration ukn
_chemical_formula_moiety         'C31 H35 N3 O5, H2 O [+ solvent]'
_chemical_formula_sum            'C31 H37 N3 O6'
_chemical_formula_weight         547.63
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-11-17 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.062(2)
_cell_angle_beta                 92.440(3)
_cell_angle_gamma                104.738(4)
_cell_formula_units_Z            4
_cell_length_a                   9.2497(6)
_cell_length_b                   9.6644(2)
_cell_length_c                   32.9380(7)
_cell_measurement_reflns_used    7852
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.4470
_cell_measurement_theta_min      3.9990
_cell_volume                     2844.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov 2016)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.726
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.726
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            21119
_diffrn_reflns_point_group_measured_fraction_full 0.521
_diffrn_reflns_point_group_measured_fraction_max 0.655
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         58.933
_diffrn_reflns_theta_min         4.030
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.111a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       needle
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details
;
 Flack x determined using 1915 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.406
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1457
_refine_ls_number_reflns         10714
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      1.398
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.1174
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_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          0.3321
_refine_ls_wR_factor_ref         0.3486
_reflns_Friedel_coverage         0.434
_reflns_Friedel_fraction_full    0.315
_reflns_Friedel_fraction_max     0.397
_reflns_number_gt                7787
_reflns_number_total             10714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2py01072k2.cif
_cod_data_source_block           lihi14
_cod_depositor_comments          'Adding full bibliography for 1567861.cif.'
_cod_database_code               1567861
_shelx_estimated_absorpt_t_min   0.812
_shelx_estimated_absorpt_t_max   0.986
_oxdiff_exptl_absorpt_empirical_full_min 0.752
_oxdiff_exptl_absorpt_empirical_full_max 1.484
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2013-4
_shelx_res_checksum              62235
_shelx_fab_checksum              75589