Anion binding with biphenyl-bis-urea derivatives: solution and solid-state studies
Grgurić, Toni; Cetina, Mario; Petroselli, Manuel; Bacchiocchi, Corrado; Dzolić, Zoran; Cametti, Massimo; New Journal of Chemistry 44 (2020) 16294–16301; doi:10.1039/D0NJ03670F

data_7059913
_publ_section_title
;
 Anion binding with biphenyl-bis-urea derivatives: solution and
 solid-state studies
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16294
_journal_page_last               16301
_journal_paper_doi               10.1039/D0NJ03670F
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C26 H22 N4 O2, 2(C16 H36 N), C2 H6 O S, 2(I)'
_chemical_formula_sum            'C60 H100 I2 N6 O3 S'
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_symmetry_space_group_name_Hall  'P 1'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2020-07-09 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
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'OLEX2 (Dolomanov et al., 2009) & WinGX (Farrugia, 2012)'
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_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0275
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_diffrn_source                   'micro-focus sealed X-ray tube'
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;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       plate
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dimethyl sulfoxide'
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+0.0695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0691
_reflns_Friedel_coverage         0.347
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_reflns_Friedel_fraction_max     0.346
_reflns_number_gt                7908
_reflns_number_total             7966
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1-((TBA)I)2-DMSO
_cod_depositor_comments
'Adding full bibliography for 7059910--7059921.cif.'
_cod_database_code               7059913
_shelx_shelxl_version_number     2018/3