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_7059918
_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         'C34 H26 N4 O2, 2(C16 H36 N), 2(Br)'
_chemical_formula_sum            'C66 H98 Br2 N6 O2'
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_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
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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)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295(1)
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_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
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_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_min       -26
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_diffrn_reflns_limit_l_min       -21
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;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       plate
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'Re-crystallisation from solvent: N,N-dimethylformamide'
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0755P)^2^+0.8676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             6364
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           3-((TBA)Br)2
_cod_depositor_comments
'Adding full bibliography for 7059910--7059921.cif.'
_cod_original_cell_volume        3252.9(5)
_cod_database_code               7059918