Halogen bonding at the wet interfaces of an amyloid peptide structure
Pizzi, Andrea; Demitri, Nicola; Terraneo, Giancarlo; Metrangolo, Pierangelo; CrystEngComm 20 (2018) 5321–; doi:10.1039/C8CE01205A

data_7231391
_publ_section_title
;
 Halogen bonding at the wet interfaces of an amyloid peptide structure
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5321
_journal_paper_doi               10.1039/C8CE01205A
_journal_volume                  20
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C32 H41 I2 N7 O9, 11.5 (H2 O)'
_chemical_formula_sum            'C32 H64 I2 N7 O20.5'
_chemical_formula_weight         1128.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2017-09-13 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.44(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.206(6)
_cell_length_b                   4.803(1)
_cell_length_c                   35.888(7)
_cell_measurement_reflns_used    1440
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.987
_cell_measurement_theta_min      1.127
_cell_volume                     4820.9(17)
_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-2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_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  0.0909
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            44557
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.987
_diffrn_reflns_theta_min         1.127
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2012/1 (Bruker, 2012)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       'Thin plates'
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.306
_refine_diff_density_min         -1.903
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details
;
 Flack x determined using 3208 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(13)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         13701
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0714
_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^)+(0.0808P)^2^+29.6631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1904
_reflns_Friedel_coverage         0.706
_reflns_Friedel_fraction_full    0.924
_reflns_Friedel_fraction_max     0.866
_reflns_number_gt                10227
_reflns_number_total             13701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01205a2.cif
_cod_data_source_block           DFINKFI
_cod_depositor_comments
'Adding full bibliography for 7231390--7231391.cif.'
_cod_original_formula_sum        'C32 H64 I2 N7 O20.50'
_cod_database_code               7231391
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              3492