Tripeptide based super-organogelators: structure and function
Podder, Debasish; Chowdhury, Srayoshi Roy; Nandi, Sujay Kumar; Haldar, Debasish; New Journal of Chemistry 43 (2019) 3743–; doi:10.1039/C8NJ05578E

data_7058133
_publ_section_title
;
 Tripeptide based super-organogelators: structure and function
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3743
_journal_paper_doi               10.1039/C8NJ05578E
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C28 H37 N3 O6'
_chemical_formula_sum            'C28 H38 N4 O5'
_chemical_formula_weight         510.62
_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'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2018-07-11 deposited with the CCDC.
2019-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9854(3)
_cell_length_b                   19.6802(8)
_cell_length_c                   23.5930(16)
_cell_measurement_reflns_used    3140
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.7590
_cell_measurement_theta_min      2.2140
_cell_volume                     2779.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -17.00 114.00   1.00   40.00    --   27.09  77.00  30.00  131
  2  \w    -17.00 114.00   1.00   40.00    --   27.09  77.00 -90.00  131
  3  \w    -50.00  13.00   1.00   40.00    --   27.09 -57.00 -60.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0846298000
_diffrn_orient_matrix_UB_12      0.0077863000
_diffrn_orient_matrix_UB_13      -0.0200155000
_diffrn_orient_matrix_UB_21      -0.0035138000
_diffrn_orient_matrix_UB_22      -0.0345905000
_diffrn_orient_matrix_UB_23      -0.0084366000
_diffrn_orient_matrix_UB_31      -0.0830130000
_diffrn_orient_matrix_UB_32      -0.0065515000
_diffrn_orient_matrix_UB_33      0.0207330000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12653
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.373
_diffrn_reflns_theta_min         2.013
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 1432 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0537
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.627
_reflns_Friedel_fraction_full    0.915
_reflns_Friedel_fraction_max     0.779
_reflns_number_gt                4512
_reflns_number_total             5452
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05578e2.cif
_cod_data_source_block           paibp
_cod_depositor_comments          'Adding full bibliography for 7058133.cif.'
_cod_database_code               7058133
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O'
_reflns_odcompleteness_completeness 99.74
_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:
 C00H(H00H), C00P(H00P)
2.b Secondary CH2 refined with riding coordinates:
 C00N(H00D,H00F), C00R(H00Q,H00R)
2.c Aromatic/amide H refined with riding coordinates:
 N007(H007), N008(H008), N009(H009), C00E(H00E), C00L(H00L), C00M(H00M),
 C00S(H00S), C00U(H00W), C00W(H00Z), C00X(H00), C00Y(H0AA), C00Z(H1AA),
 C011(H011)
2.d Idealised Me refined as rotating group:
 C00J(H00A,H00B,H00C), C00O(H00G,H00I,H00J), C00Q(H00K,H00N,H00O), C00T(H00T,
 H00U,H00V), C00V(H00X,H00Y,H), C010(H01A,H01B,H01C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.631
_oxdiff_exptl_absorpt_empirical_full_min 0.241