Single helically folded aromatic oligoamides that mimic the charge surface of double-stranded B-DNA
Krzysztof Ziach; Celine Chollet; Vincent Parissi; Panchami Prabhakaran; Mathieu Marchivie; Valentina Corvaglia; Partha Pratim Bose; Katta Laxmi-Reddy; Frederic Godde; Jean-Marie Schmitter; Stephane Chaignepain; Philippe Pourquier; Ivan Huc; Nature Chemistry 10 (2018) 511–518; doi:10.1038/s41557-018-0018-7

data_1551339
_publ_section_title
;
 Single helically folded aromatic oligoamides that mimic the charge
 surface of double-stranded B-DNA
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              511
_journal_page_last               518
_journal_paper_doi               10.1038/s41557-018-0018-7
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C508 H592 N64 O163 P32'
_chemical_formula_weight         11193.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                85.650(11)
_cell_angle_beta                 75.41(2)
_cell_angle_gamma                75.48(5)
_cell_formula_units_Z            2
_cell_length_a                   26.415(17)
_cell_length_b                   28.192(14)
_cell_length_c                   42.64(2)
_cell_measurement_temperature    100(2)
_cell_volume                     29745(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.670
_diffrn_measured_fraction_theta_max 0.640
_diffrn_radiation_wavelength     0.810
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.1246
_diffrn_reflns_Laue_measured_fraction_full 0.670
_diffrn_reflns_Laue_measured_fraction_max 0.640
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            145618
_diffrn_reflns_point_group_measured_fraction_full 0.670
_diffrn_reflns_point_group_measured_fraction_max 0.640
_diffrn_reflns_theta_full        29.078
_diffrn_reflns_theta_max         29.583
_diffrn_reflns_theta_min         0.935
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.174
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       needle
_exptl_crystal_F_000             11744
_refine_diff_density_max         1.348
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.0140(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.691
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5134
_refine_ls_number_reflns         72233
_refine_ls_number_restraints     6855
_refine_ls_restrained_S_all      1.816
_refine_ls_R_factor_all          0.2616
_refine_ls_R_factor_gt           0.2081
_refine_ls_shift/su_max          0.005
_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^+1.0000sin\q] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4845
_refine_ls_wR_factor_ref         0.5207
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                32213
_reflns_number_total             72233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            41557_2018_18_MOESM6_ESM.cif
_cod_data_source_block           3
_cod_original_cell_volume        29745(30)
_cod_database_code               1551339
_shelxl_version_number           2013-4