Effect of the spacer on the structure and self-assembly of FF peptide mimetics.
Ibukun, Olamilekan Joseph; Gumtya, Milan; Singh, Surajit; Shit, Ananda; Haldar, Debasish; Soft matter 19 (2023) 3215–3221; doi:10.1039/d3sm00339f

data_1568786
_publ_section_title
;
 Effect of the spacer on the structure and self-assembly of FF peptide
 mimetics.
;
_journal_issue                   17
_journal_name_full               'Soft matter'
_journal_page_first              3215
_journal_page_last               3221
_journal_paper_doi               10.1039/d3sm00339f
_journal_volume                  19
_journal_year                    2023
_chemical_absolute_configuration 'Not define'
_chemical_formula_moiety         'C34 H42 N4 O6, 0.5(H2 O)'
_chemical_formula_sum            'C34 H43 N4 O6.5'
_chemical_formula_weight         611.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-01-29 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.6153(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.85569(8)
_cell_length_b                   25.04851(19)
_cell_length_c                   12.39611(9)
_cell_measurement_reflns_used    9514
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.257
_cell_measurement_theta_min      2.2110
_cell_volume                     3323.38(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30376
_diffrn_reflns_point_group_measured_fraction_full 0.801
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.257
_diffrn_reflns_theta_min         3.529
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.253
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details
;
 Flack x determined using 3336 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.10(6)
_refine_ls_extinction_coef       0.00324(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         9643
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+0.5730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0.563
_reflns_Friedel_fraction_full    0.593
_reflns_Friedel_fraction_max     0.586
_reflns_number_gt                9514
_reflns_number_total             12152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sm00339f2.cif
_cod_data_source_block           io_bpben
_cod_depositor_comments
;
         Adding full bibliography for 1568786.cif.

2025-06-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C68 H86 N8 O13'
_cod_original_formula_weight         1223.45
_cod_original_formula_moiety         '2(C34 H42 N4 O6), H2 O'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1568786
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.763
_shelx_estimated_absorpt_t_max   0.844
_shelx_res_checksum              30079
_shelx_hkl_checksum              22079