Structure–mechanical property relationship of a pentapeptide crystal
Nandi, Sujay Kumar; Mondal, Saikat; Mondal, Sahabaj; Gumtya, Milan; Haldar, Debasish; CrystEngComm 23 (2021) 8093–8098; doi:10.1039/D1CE00738F

data_7243854
_publ_section_title
;
 Structure--mechanical property relationship of a pentapeptide crystal
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8093
_journal_page_last               8098
_journal_paper_doi               10.1039/D1CE00738F
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration S
_chemical_formula_moiety         'C34 H55 N5 O8'
_chemical_formula_sum            'C34 H55 N5 O8'
_chemical_formula_weight         661.83
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-10-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2020-10-15 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5985(4)
_cell_length_b                   23.0985(11)
_cell_length_c                   16.6315(7)
_cell_measurement_reflns_used    3647
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9000
_cell_measurement_theta_min      2.1180
_cell_volume                     3687.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega  -20.00   31.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -25.6054  -99.0000   30.0000 51

  2 omega  -50.00   65.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       27.0898  -57.0000   90.0000 115

  3 omega  -11.00   14.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       27.0898   57.0000 -150.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0107242000
_diffrn_orient_matrix_UB_12      0.0298793000
_diffrn_orient_matrix_UB_13      0.0077939000
_diffrn_orient_matrix_UB_21      -0.0073598000
_diffrn_orient_matrix_UB_22      -0.0052228000
_diffrn_orient_matrix_UB_23      0.0418063000
_diffrn_orient_matrix_UB_31      0.0727440000
_diffrn_orient_matrix_UB_32      -0.0048571000
_diffrn_orient_matrix_UB_33      0.0030150000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9097
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.763
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.2589
_exptl_crystal_size_mid          0.2112
_exptl_crystal_size_min          0.1987
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 1862 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0002(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0361P)^2^+0.9198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_full    0.896
_reflns_Friedel_fraction_max     0.896
_reflns_number_gt                5500
_reflns_number_total             6207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00738f2.cif
_cod_data_source_block           bpaiblav
_cod_depositor_comments          'Adding full bibliography for 7243854.cif.'
_cod_database_code               7243854
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O'
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.978
_reflns_odcompleteness_completeness 92.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29), C19(H19), C6(H6), C21(H21), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 N4(H4), N2(H2), N1(H1), N3(H3), N5(H5), C13(H13), C9(H9), C11(H11), C12(H12),
 C10(H10)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C26(H26A,H26B,H26C), C2(H2A,H2B,H2C), C17(H17A,H17B,
 H17C), C27(H27A,H27B,H27C), C1(H1A,H1B,H1C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C3(H3A,H3B,H3C), C34(H34A,H34B,H34C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C)
;
_olex2_date_sample_data_collection 2018-10-31
_olex2_submission_special_instructions 'No special instructions were received'