Experimental and computational evidence for stabilising parallel, offset π[C(O)N(H)NC]⋯π(phenyl) interactions in acetohydrazide derivatives
Tan, Sang Loon; Cardoso, Laura N. F.; de Souza, Marcus V. N.; Wardell, Solange M. S. V.; Wardell, James L.; Tiekink, Edward R. T.; CrystEngComm 24 (2022) 962–974; doi:10.1039/D1CE01492G

data_7244036
_publ_section_title
;
 Experimental and computational evidence for stabilising parallel, offset
 \p[C(&#xE001;O)N(H)N&#xE001;C]&#x22EF;\p(phenyl) interactions in
 acetohydrazide derivatives
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              962
_journal_page_last               974
_journal_paper_doi               10.1039/D1CE01492G
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C19 H22 Cl3 N S2 Sn'
_chemical_formula_sum            'C19 H22 Cl3 N S2 Sn'
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_space_group_name_Hall           '-P 2yn'
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_audit_update_record
;
2020-10-08 deposited with the CCDC.	2021-12-10 downloaded from the CCDC.
;
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_cell_volume                     2212.42(2)
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2017)'
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'ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg, 2006)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       '\w scans'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+1.2482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3863
_reflns_number_total             3946
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7244036--7244162.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
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_shelx_res_checksum              94185
_shelx_hkl_checksum              16528