Selective binding of anions by rigidified nanojars: sulfate <i>vs.</i> carbonate.
Al Isawi, Wisam A.; Salome, Austin Z.; Ahmed, Basil M.; Zeller, Matthias; Mezei, Gellert; Organic & biomolecular chemistry 19 (2021) 7641–7654; doi:10.1039/d1ob01318a

data_7158271
_publ_section_title
;
 Selective binding of anions by rigidified nanojars: sulfate <i>vs.</i>
 carbonate.
;
_journal_issue                   35
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7641
_journal_page_last               7654
_journal_paper_doi               10.1039/d1ob01318a
_journal_volume                  19
_journal_year                    2021
_chemical_formula_sum            'C21 H32 N4 O2'
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2021-06-18 deposited with the CCDC.	2021-08-18 downloaded from the CCDC.
;
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_cell_angle_beta                 80.0574(19)
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_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1231(H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_max 0.932
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;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
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_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 0.992
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_diffrn_reflns_number            21263
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.285
_diffrn_reflns_theta_min         2.433
_diffrn_source                   'fine focus sealed tube X-ray source'
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_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.079
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Heptane, Ethyl Acetate'
_exptl_crystal_size_max          0.530
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_exptl_crystal_size_min          0.060
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_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0708P)^2^+0.0195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4424
_reflns_number_total             7387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob01318a2.cif
_cod_data_source_block           Mezei10_0m
_cod_depositor_comments
'Adding full bibliography for 7158269--7158271.cif.'
_cod_database_code               7158271
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              70766
_shelx_hkl_checksum              72590