Accelerated charge transfer in water-layered peptide assemblies.
Tao, Kai; Donnell, Joseph O'; Yuan, Hui; Haq, Ehtsham U.; Guerin, Sarah; Shimon, Linda J. W.; Xue, Bin; Silien, Christophe; Cao, Yi; Thompson, Damien; Yang, Rusen; Tofail, Syed A. M.; Gazit, Ehud; Energy & environmental science 13 (2020) 96–101; doi:10.1039/c9ee02875g

data_1552937
_publ_section_title
;
 Accelerated charge transfer in water-layered peptide assemblies.
;
_journal_issue                   1
_journal_name_full               'Energy &amp; environmental science'
_journal_page_first              96
_journal_page_last               101
_journal_paper_doi               10.1039/c9ee02875g
_journal_volume                  13
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         '2(C22 H22 N4 O3), 6(H2 O), H O'
_chemical_formula_sum            'C44 H57 N8 O13'
_chemical_formula_weight         905.97
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2019-07-09 deposited with the CCDC.	2019-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.692(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.200(4)
_cell_length_b                   5.9359(9)
_cell_length_c                   17.737(3)
_cell_measurement_reflns_used    14682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.25
_cell_volume                     2231.9(7)
_computing_cell_refinement       'Bruker Apex3'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Apex3'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker KappaApexII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.1125
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14513
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.226
_diffrn_source                   sealed-tube
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       plate
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 1010 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4477
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0329P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                3141
_reflns_number_total             4477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ee02875g2.cif
_cod_data_source_block           eh149WW
_cod_depositor_comments
'Adding full bibliography for 1552936--1552937.cif.'
_cod_original_cell_volume        2231.9(6)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1552937
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.999
_shelx_res_checksum              16047
_shelx_hkl_checksum              90936