Efficient stabilisation of a dihydrogenphosphate tetramer and a dihydrogenpyrophosphate dimer by a cyclic pseudopeptide containing 1,4-disubstituted 1,2,3-triazole moieties
Mungalpara, Disha; Valkonen, Arto; Rissanen, Kari; Kubik, Stefan; Chem. Sci.  (2017) –; doi:10.1039/C7SC02700A

data_1546533
_publ_section_title
;
 Efficient stabilisation of a dihydrogenphosphate tetramer and a
 dihydrogenpyrophosphate dimer by a cyclic pseudopeptide containing
 1,4-disubstituted 1,2,3-triazole moieties
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC02700A
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety
'8(C40 H36 N20 O4), 11(C16 H36 N), 16(H2 O4 P), C2 H6 O S'
_chemical_formula_sum            'C498 H722 N171 O97 P16 S'
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_symmetry_space_group_name_Hall  'P 2yb'
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;
2017-06-14 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_refine_diff_density_max         0.578
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
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_refine_ls_extinction_coef       0.000194(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1314P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3123
_refine_ls_wR_factor_ref         0.4534
_reflns_Friedel_coverage         0.966
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                34739
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc02700a2.cif
_cod_data_source_block           2-2-DHP-4
_cod_original_cell_volume        39975(3)
_cod_database_code               1546533
_shelx_shelxl_version_number     2016/6
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_shelx_res_checksum              52784
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