Lithium halide ion-pair recognition with halogen bonding and chalcogen bonding heteroditopic macrocycles.
Tse, Yuen Cheong; Docker, Andrew; Zhang, Zongyao; Beer, Paul D.; Chemical communications (Cambridge, England) 57 (2021) 4950–4953; doi:10.1039/d1cc01287h

data_7128162
_publ_section_title
;
 Lithium halide ion-pair recognition with halogen bonding and chalcogen
 bonding heteroditopic macrocycles.
;
_journal_issue                   40
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4950
_journal_page_last               4953
_journal_paper_doi               10.1039/d1cc01287h
_journal_volume                  57
_journal_year                    2021
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_audit_update_record
;
2021-03-05 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement       'CAD4 EXPRESS, (Straver, 1992)'
_computing_data_collection       'CAD4 EXPRESS, (Straver, 1992)'
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_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
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_refine_ls_structure_factor_coef F
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;
 Method = Chebychev polynomial, (Carruthers & Watkin, 1979) 
 W = 1.0/[A[0]*T[0]'(X)+A[1]*T[1]'(X) ... +A[NP-1]*T[NP-1]'(X)] 
 16.1 18.8 3.76 
;
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0558
_reflns_limit_h_max              4
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_reflns_limit_k_min              0
_reflns_limit_l_max              12
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_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          4.77(2)
_oxford_structure_analysis_title PHENANZPROP
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_cod_data_source_block           phznprop
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128162--7128163.cif.
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C9 H6 N1 O2'
_cod_database_code               7128162
_oxford_refine_reflns_threshold_expression I>2.0\s(I)
_refine_ls_r_factor_ref          0.0405
_reflns_number_all               1606