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_1551338
_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            'C259 H311 Cl3 N32 O83 P16 Si'
_chemical_formula_weight         5830.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 126.304(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.984(2)
_cell_length_b                   52.9718(14)
_cell_length_c                   33.962(2)
_cell_measurement_temperature    120(2)
_cell_volume                     62319(5)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'RAXIS SPIDER IP'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device
;
Crystal Goniometer
;
_diffrn_measurement_device_type
;
Rigaku RAXIS 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  0.214
_diffrn_reflns_av_unetI/netI     0.333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       65
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            441727
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         72.608
_diffrn_reflns_theta_min         1.524
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           20.0
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    1.772
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       Prism
_exptl_crystal_F_000             24464
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2572
_refine_ls_number_reflns         60666
_refine_ls_number_restraints     3026
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.3397
_refine_ls_R_factor_gt           0.1574
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3276
_refine_ls_wR_factor_ref         0.3615
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8158
_reflns_number_total             60666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            41557_2018_18_MOESM5_ESM.cif
_cod_data_source_block           2
_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_original_cell_volume        62317(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1551338