Molecular Engineering of Self-Assembling Diphenylalanine Analogues Results in the Formation of Distinctive Microstructures
Pellach, Michal; Mondal, Sudipta; Shimon, Linda J. W.; Adler-Abramovich, Lihi; Buzhansky, Ludmila; Gazit, Ehud; Chemistry of Materials 28 (2016) 4341–; doi:10.1021/acs.chemmater.6b01322

data_4003244
_publ_section_title
;
 Molecular Engineering of Self-Assembling Diphenylalanine Analogues
 Results in the Formation of Distinctive Microstructures
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4341
_journal_paper_doi               10.1021/acs.chemmater.6b01322
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         '8(C24 H32 N2 O3), 2(C2 F3 O2), 3(O)'
_chemical_formula_sum            'C392 H512 F12 N32 O62'
_chemical_formula_weight         6892.31
_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_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 108.44(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   32.650(6)
_cell_length_b                   9.5000(19)
_cell_length_c                   35.770(7)
_cell_measurement_reflns_used    24245
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.55
_cell_measurement_theta_min      2.0
_cell_volume                     10525(4)
_computing_cell_refinement       EDNA
_computing_data_collection       MXCube
_computing_data_reduction        EDNA
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'phi goniostat'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16605
_diffrn_reflns_point_group_measured_fraction_full 0.534
_diffrn_reflns_point_group_measured_fraction_max 0.534
_diffrn_reflns_theta_full        18.550
_diffrn_reflns_theta_max         18.552
_diffrn_reflns_theta_min         1.005
_diffrn_source                   'ESRF ID-29'
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_description       needle
_exptl_crystal_F_000             3692
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_platon_squeeze_details
;
;
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.714
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2162
_refine_ls_number_reflns         8874
_refine_ls_number_restraints     983
_refine_ls_restrained_S_all      1.657
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.1082
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3159
_refine_ls_wR_factor_ref         0.3200
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                8363
_reflns_number_total             8874
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b01322_si_004.cif
_cod_data_source_block           dia-nh3-sr
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4003244
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.998
_shelxl_version_number           2013-4
_shelx_res_checksum              49115
_shelx_hkl_checksum              43196