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_1551342
_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            'C238 H226 N40 O44'
_chemical_formula_weight         4350.57
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90.14(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.392(6)
_cell_length_b                   35.870(7)
_cell_length_c                   28.337(6)
_cell_measurement_reflns_used    28371
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.5
_cell_volume                     27842(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'PILATUS 6M-F'
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       39
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_diffrn_reflns_limit_l_max       31
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_diffrn_reflns_point_group_measured_fraction_full 0.986
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_diffrn_reflns_theta_max         26.387
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_diffrn_source                   synchrotron
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_exptl_crystal_density_diffrn    1.038
_exptl_crystal_description       'thin pate'
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_exptl_crystal_size_max          0.10
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_refine_diff_density_max         0.443
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_fraction_full    .
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_reflns_number_total             39443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2854-s8.cif
_cod_data_source_block           bo153_squeezed
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1551342