A Capped Dipeptide Which Simultaneously Exhibits Gelation and Crystallization Behavior.
Martin, Adam D.; Wojciechowski, Jonathan P.; Bhadbhade, Mohan M.; Thordarson, Pall; Langmuir : the ACS journal of surfaces and colloids 32 (2016) 2245–2250; doi:10.1021/acs.langmuir.5b03963

data_4516590
_publ_section_title
;
 A Capped Dipeptide Which Simultaneously Exhibits Gelation and
 Crystallization Behavior.
;
_journal_issue                   9
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              2245
_journal_page_last               2250
_journal_paper_doi               10.1021/acs.langmuir.5b03963
_journal_volume                  32
_journal_year                    2016
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C27 H26 N4 O4'
_chemical_formula_sum            'C27 H26 N4 O4'
_chemical_formula_weight         470.52
_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   geom
_audit_creation_date             2015-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.32(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0100(10)
_cell_length_b                   17.384(4)
_cell_length_c                   13.250(3)
_cell_measurement_temperature    100
_cell_volume                     1153.7(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Australian Synchrotron'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22802
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.086
_diffrn_reflns_theta_min         1.537
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Flack x determined using 2752 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.7(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6664
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0876P)^2^+0.0457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1245
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                6237
_reflns_number_total             6664
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            la5b03963_si_002.cif
_cod_data_source_block           for_test_a
_cod_database_code               4516590
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C1B(H1BA,H1BB), C1C(H1CA,H1CB)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), C2A(H2A), C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A), C3B(H3B),
 C4B(H4B), C5B(H5B), C6B(H6B), C7B(H7B), C3C(H3C), C4C(H4C), C5C(H5C), C6C(H6C),
  C7C(H7C)
2.d Idealised tetrahedral OH refined as rotating group:
 O10(H10)
;
_shelx_res_checksum              74119
_shelx_hkl_checksum              69453
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'