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_7248557
_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         'C12 H14 N2 O2 S2'
_chemical_formula_sum            'C12 H14 N2 O2 S2'
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_space_group_name_Hall           'P 2ac 2ab'
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;
2024-02-17 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
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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_measured_fraction_theta_max 0.997
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_theta_min         5.101
_diffrn_source                   'micro-focus sealed X-ray tube'
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CrysAlisPro 1.171.39.31a (Rigaku Oxford Diffraction, 2017)
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_exptl_crystal_colour            colourless
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_exptl_crystal_size_mid          0.064
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_refine_diff_density_min         -0.351
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_refine_ls_abs_structure_details
;
 Flack x determined using 850 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(10)
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_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0717P)^2^+0.2125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                2169
_reflns_number_total             2255
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7248556--7248560.cif.'
_cod_database_code               7248557
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.787
_shelx_estimated_absorpt_t_max   0.847
_shelx_res_checksum              66314