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_1551340
_publ_section_title
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 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            'C140 H168 N16 O39 P8'
_chemical_formula_weight         2946.65
_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                75.85(3)
_cell_angle_beta                 69.66(3)
_cell_angle_gamma                85.93(3)
_cell_formula_units_Z            2
_cell_length_a                   17.006(3)
_cell_length_b                   20.157(4)
_cell_length_c                   24.463(5)
_cell_measurement_temperature    100(2)
_cell_volume                     7623(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type
;
Rigaku PILATUS conversion
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            99875
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         6.504
_diffrn_source                   'rotating anode'
_diffrn_source_current           66.0
_diffrn_source_power             3.0
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.409
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1828
_refine_ls_number_reflns         26277
_refine_ls_number_restraints     1941
_refine_ls_restrained_S_all      1.282
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.1245
_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^)+(0.1000P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3044
_refine_ls_wR_factor_ref         0.3189
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18604
_reflns_number_total             26277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            41557_2018_18_MOESM7_ESM.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               1551340