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_1552936
_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 syn
_chemical_formula_moiety         '2(C22 H22 N4 O3), 7(H2 O)'
_chemical_formula_sum            'C44 H58 N8 O13'
_chemical_formula_weight         906.98
_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
;
2018-07-05 deposited with the CCDC.	2019-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.6651(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.2554(3)
_cell_length_b                   5.93942(10)
_cell_length_c                   17.7277(3)
_cell_measurement_reflns_used    13304
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.6170
_cell_measurement_theta_min      4.8280
_cell_volume                     2237.88(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_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            17266
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.184
_diffrn_reflns_theta_min         4.160
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.22a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       needle
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 1745 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   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4524
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0601P)^2^+1.8815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    0.882
_reflns_Friedel_fraction_max     0.842
_reflns_number_gt                4381
_reflns_number_total             4524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ee02875g2.cif
_cod_data_source_block           linear-ld-WW
_cod_depositor_comments
'Adding full bibliography for 1552936--1552937.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1552936
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              14183
_shelx_hkl_checksum              9023