Gadolinium(iii)-mediated multi-component confinement of imidazolium cations in p-sulfonated calix[4]arene
Ling, Irene; Sobolev, Alexandre N.; Raston, Colin L.; CrystEngComm 18 (2016) 4929–; doi:10.1039/C5CE01920F

data_7223405
_publ_section_title
;
 Gadolinium(iii)-mediated multi-component confinement of imidazolium
 cations in p-sulfonated calix[4]arene
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4929
_journal_paper_doi               10.1039/C5CE01920F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'C28 H21 O16 S4, C28 H22 O16 S4, 4(C25 H22 O P), 0.5(C22 H32 N4), 24(H2 O)'
_chemical_formula_sum            'C167 H195 N2 O60 P4 S8'
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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;
2015-10-15 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                102.788(3)
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
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_computing_data_collection
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CrysAlis RED, Oxford Diffraction Ltd.,
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
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_diffrn_radiation_type           CuK\a
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
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_refine_ls_extinction_coef       0.00167(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     326
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.2438
_refine_ls_R_factor_gt           0.1719
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4089
_refine_ls_wR_factor_ref         0.4396
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7102
_reflns_number_total             18492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01920f1.cif
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'Adding full bibliography for 7223404--7223406.cif.'
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_shelx_shelxl_version_number     2014/7
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