Halogen bonding modulates hydrogel formation from Fmoc amino acids
Pizzi, A.; Lascialfari, L.; Demitri, N.; Bertolani, A.; Maiolo, D.; Carretti, E.; Metrangolo, P.; CrystEngComm 19 (2017) 1870–; doi:10.1039/C7CE00031F

data_7227711
_publ_section_title
;
 Halogen bonding modulates hydrogel formation from Fmoc amino acids
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              1870
_journal_paper_doi               10.1039/C7CE00031F
_journal_volume                  19
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H20 Br N O4, 0.333(H2 O)'
_chemical_formula_sum            'C24 H20.67 Br N O4.33'
_chemical_formula_weight         472.32
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-01-27 deposited with the CCDC.
2017-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   26.744(4)
_cell_length_b                   26.744(4)
_cell_length_c                   4.9970(1)
_cell_measurement_reflns_used    359
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.864
_cell_measurement_theta_min      1.500
_cell_volume                     3095.2(7)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.1327
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4309
_diffrn_reflns_point_group_measured_fraction_full 0.852
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        22.864
_diffrn_reflns_theta_max         22.864
_diffrn_reflns_theta_min         1.500
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       'Thin plates'
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Flack x determined using 421 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2529
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0914P)^2^+1.9693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.2006
_reflns_Friedel_coverage         0.534
_reflns_Friedel_fraction_full    0.685
_reflns_Friedel_fraction_max     0.685
_reflns_number_gt                1639
_reflns_number_total             2529
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00031f2.cif
_cod_data_source_block           FMOC4BrPhe
_cod_depositor_comments
'Adding full bibliography for 7227711--7227714.cif.'
_cod_original_cell_volume        3095.2(11)
_cod_database_code               7227711
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              37253