Designing cooperatively folded abiotic uni- and multimolecular helix bundles
Soumen De; Bo Chi; Thierry Granier; Ting Qi; Victor Maurizot; Ivan Huc; Nature Chemistry 10 (2018) 51–57; doi:10.1038/nchem.2854

data_1551346
_publ_section_title
;
 Designing cooperatively folded abiotic uni- and multimolecular helix
 bundles
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              51
_journal_page_last               57
_journal_paper_doi               10.1038/nchem.2854
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C112 H104 N18 O21'
_chemical_formula_weight         2038.13
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                108.71(3)
_cell_angle_beta                 107.77(3)
_cell_angle_gamma                109.81(3)
_cell_formula_units_Z            4
_cell_length_a                   25.286(5)
_cell_length_b                   26.901(5)
_cell_length_c                   27.418(6)
_cell_measurement_temperature    293(2)
_cell_volume                     14718(10)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.502
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'PILATUS 6M-F'
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_Laue_measured_fraction_full 0.502
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            92984
_diffrn_reflns_point_group_measured_fraction_full 0.488
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         23.330
_diffrn_reflns_theta_min         0.997
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.065
_exptl_crystal_density_diffrn    0.920
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 11476 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.6(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5437
_refine_ls_number_reflns         51965
_refine_ls_number_restraints     7180
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.198
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+8.0000P+1.0000sin\q] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2517
_refine_ls_wR_factor_ref         0.2747
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_full    0.474
_reflns_Friedel_fraction_max     0.844
_reflns_number_gt                29727
_reflns_number_total             51965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2854-s10.cif
_cod_data_source_block           bo149-squeezed
_cod_original_cell_volume        14717(7)
_cod_database_code               1551346
_shelxl_version_number           2013-4
_shelx_res_checksum              13274
_shelx_hkl_checksum              78788