Variable non-covalent interactions in the crystals of a series of 4-Y-benzyl pyrrolidine-1-carbodithioates: Y = Cl, Br, I, Me and NO2
Yeo, Chien Ing; Kwong, Huey Chong; Tan, Sang Loon; Tiekink, Edward R. T.; CrystEngComm 26 (2024) 2711–2722; doi:10.1039/D4CE00158C

data_7248559
_publ_section_title
;
 Variable non-covalent interactions in the crystals of a series of
 4-Y-benzyl pyrrolidine-1-carbodithioates: Y = Cl, Br, I, Me and NO2
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              2711
_journal_page_last               2722
_journal_paper_doi               10.1039/D4CE00158C
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C13 H17 N S2'
_chemical_formula_sum            'C13 H17 N S2'
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_audit_update_record
;
2024-04-08 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
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;
CrysAlisPro 1.171.39.31a (Rigaku Oxford Diffraction, 2017)
;
_computing_data_collection
;
CrysAlisPro 1.171.39.31a (Rigaku Oxford Diffraction, 2017)
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CrysAlisPro 1.171.39.31a (Rigaku Oxford Diffraction, 2017)
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'ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg, 2006)'
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_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
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;
CrysAlisPro 1.171.39.31a (Rigaku Oxford Diffraction, 2017)
;
_exptl_crystal_colour            colourless
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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^)+(0.0458P)^2^+0.9239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1941
_reflns_number_total             2291
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7248556--7248560.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7248559
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.709
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_shelx_res_checksum              81980