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_1551343
_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_moiety         'C121 H114 N20 O22, C1 H1 Cl3'
_chemical_formula_sum            'C488 H460 Cl12 N80 O88'
_chemical_formula_weight         9278.72
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   29.331(4)
_cell_length_b                   29.331(4)
_cell_length_c                   59.183(12)
_cell_measurement_reflns_used    47422
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.0
_cell_volume                     44094(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'PILATUS 6M-F'
_diffrn_radiation_wavelength     0.850
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0950
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            164253
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.176
_diffrn_reflns_theta_max         25.176
_diffrn_reflns_theta_min         0.823
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.179
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_description       needle
_exptl_crystal_F_000             13887
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 15857 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.43(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.740
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5836
_refine_ls_number_reflns         60877
_refine_ls_number_restraints     13234
_refine_ls_restrained_S_all      1.665
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.1251
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+1.0000sin\q/\l] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2917
_refine_ls_wR_factor_ref         0.2986
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                44842
_reflns_number_total             60877
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2854-s9.cif
_cod_data_source_block           bo112_squeezed
_cod_original_cell_volume        44094(15)
_cod_database_code               1551343