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_1551345
_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            'C312 H313 Cl24 N44 O50'
_chemical_formula_weight         6329.85
_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                78.68(3)
_cell_angle_beta                 88.33(3)
_cell_angle_gamma                65.83(3)
_cell_formula_units_Z            1
_cell_length_a                   18.008(4)
_cell_length_b                   18.419(4)
_cell_length_c                   30.513(6)
_cell_measurement_reflns_used    22773
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      1.89
_cell_volume                     9039(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'PILATUS 6M-F'
_diffrn_radiation_wavelength     0.85001
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.878
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            53409
_diffrn_reflns_point_group_measured_fraction_full 0.817
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_theta_full        28.179
_diffrn_reflns_theta_max         28.179
_diffrn_reflns_theta_min         1.897
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.378
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       plate
_exptl_crystal_F_000             3301
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Flack x determined using 12970 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.436(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.824
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4242
_refine_ls_number_reflns         42354
_refine_ls_number_restraints     8203
_refine_ls_restrained_S_all      1.973
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.1019
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+8.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2438
_refine_ls_wR_factor_ref         0.2527
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.755
_reflns_Friedel_fraction_max     0.755
_reflns_number_gt                32916
_reflns_number_total             42354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2854-s7.cif
_cod_data_source_block           bo113
_cod_database_code               1551345
_shelx_res_checksum              93957
_shelx_hkl_checksum              22568