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_1551344
_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            'C256 H246 N44 O46'
_chemical_formula_weight         4674.95
_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                71.488(2)
_cell_angle_beta                 81.839(2)
_cell_angle_gamma                75.011(2)
_cell_formula_units_Z            2
_cell_length_a                   19.1113(13)
_cell_length_b                   28.614(2)
_cell_length_c                   35.750(3)
_cell_measurement_temperature    291(2)
_cell_volume                     17869(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_av_unetI/netI     0.1897
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            95633
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        57.900
_diffrn_reflns_theta_max         57.900
_diffrn_reflns_theta_min         1.672
_exptl_absorpt_coefficient_mu    0.501
_exptl_crystal_density_diffrn    0.869
_exptl_crystal_F_000             4916
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3217
_refine_ls_number_reflns         46522
_refine_ls_number_restraints     4182
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1729
_refine_ls_R_factor_gt           0.1089
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2468
_refine_ls_wR_factor_ref         0.2663
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15883
_reflns_number_total             46522
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2854-s6.cif
_cod_data_source_block           b144-squeezed
_cod_database_code               1551344
_shelx_estimated_absorpt_t_min   0.952
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              31577
_shelx_hkl_checksum              32008