Structural and morphological diversity of self-assembled synthetic γ-amino acid containing peptides.
Konda, Maruthi; Kauffmann, Brice; Rasale, Dnyaneshwar B.; Das, Apurba K.; Organic & biomolecular chemistry 14 (2016) 4089–4102; doi:10.1039/c6ob00380j

data_7155048
_publ_section_title
;
 Structural and morphological diversity of self-assembled synthetic
 \g-amino acid containing peptides.
;
_journal_issue                   17
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4089
_journal_page_last               4102
_journal_paper_doi               10.1039/c6ob00380j
_journal_volume                  14
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C32 H52 N4 O9'
_chemical_formula_sum            'C32 H52 N4 O9'
_chemical_formula_weight         636.77
_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'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-03-13 deposited with the CCDC.
2016-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.96(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.493(2)
_cell_length_b                   17.104(3)
_cell_length_c                   18.432(4)
_cell_measurement_reflns_used    1630
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      19.7315
_cell_measurement_theta_min      70.079
_cell_volume                     3516.3(12)
_computing_cell_refinement
;

Rigaku CrystalClear-SM Expert 2.0 r15

;
_computing_data_collection
;

Rigaku CrystalClear-SM Expert 2.0 r15

;
_computing_data_reduction
;

Rigaku CrystalClear-SM Expert 2.0 r15

;
_computing_molecular_graphics    'ShelXle, (C. B. Hbschle, 2011)'
_computing_publication_material  'wingx, (Farrugia, 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device
;

AFC11 (Right): Eulerian 3 circle

;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25394
_diffrn_reflns_point_group_measured_fraction_full 0.898
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.210
_diffrn_reflns_theta_min         3.575
_diffrn_source                   'Rigaku FRX rotating anode'
_diffrn_source_current           66.0
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_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.693
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_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 3327 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.13(17)
_refine_ls_extinction_coef       0.0014(3)
_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   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         11557
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0721P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1299
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    0.798
_reflns_Friedel_fraction_max     0.779
_reflns_number_gt                9718
_reflns_number_total             11557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ob00380j2.cif
_cod_data_source_block           compoundP3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7155047--7155049.cif.

2017-03-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        3516.6(13)
_cod_original_formula_moiety     '2(C32 H52 N4 O9)'
_cod_original_formula_sum        'C64 H104 N8 O18'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1273.54
_cod_database_code               7155048
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              85296