Quantitative self-assembly of a purely organic three-dimensional catenane in water
Hao Li; Huacheng Zhang; Aaron D. Lammer; Ming Wang; Xiaopeng Li; Vincent M. Lynch; Jonathan L. Sessler; Nature Chemistry 7 (2015) 1003–1008; doi:10.1038/nchem.2392

data_1551923
_publ_section_title
;
 Quantitative self-assembly of a purely organic three-dimensional catenane
 in water
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              1003
_journal_page_last               1008
_journal_paper_doi               10.1038/nchem.2392
_journal_volume                  7
_journal_year                    2015
_chemical_formula_sum            'C108 H72 Cl6 N18 O27'
_chemical_formula_weight         2266.53
_space_group_crystal_system      monoclinic
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_cell_measurement_temperature    100(2)
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_cell_volume                     11518.8(12)
_computing_cell_refinement
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
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'CrysAlisPro V 1.171.37.31, Agilent Technologies'
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'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_molecular_graphics    'XP Shelxtl/PC, Siemens Analytical'
_computing_publication_material  'XL Shelxtl/PC, Siemens Analytical'
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_computing_structure_solution
;
SUPERFLIP. Palatinus, L. and Chapuis, G. J. J. Appl. Cryst. 40, 786-790.
;
_diffrn_ambient_temperature      100(2)
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_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.1830
_diffrn_reflns_Laue_measured_fraction_full 0.914
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_diffrn_reflns_limit_k_min       -36
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.914
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_diffrn_source                   'micro-focus sealed tube'
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_exptl_absorpt_correction_T_min  0.856
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.060
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_refine_ls_number_restraints     564
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.2648
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_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4037
_refine_ls_wR_factor_ref         0.4510
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5864
_reflns_number_total             21071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2392-s2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1551923
_shelx_estimated_absorpt_t_min   0.750
_shelx_estimated_absorpt_t_max   0.888
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