Supramolecular synthons in fluorinated benzyl nitrophenyl sulfides
Capozzi, Maria Annunziata M.; Alvarez-Larena, Angel; Piniella, Joan Francesc; Cardellicchio, Cosimo; New Journal of Chemistry 43 (2019) 5940–; doi:10.1039/C8NJ05350B

data_7058254
_publ_section_title
;
 Supramolecular synthons in fluorinated benzyl nitrophenyl sulfides
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5940
_journal_paper_doi               10.1039/C8NJ05350B
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C13 H6 F5 N O2 S'
_chemical_formula_sum            'C13 H6 F5 N O2 S'
_chemical_formula_weight         335.25
_chemical_name_systematic
;
4-nitrophenyl 2,3,4,5,6-pentafluorobenzyl sulfide
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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;
2017-10-30 deposited with the CCDC.    2019-03-18 downloaded from the CCDC.
;
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_diffrn_measurement_method       '\f and \w scans'
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_exptl_absorpt_process_details   'SADABS, 2.05'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       prism
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(11)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0437
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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^)+(0.0443P)^2^+0.1152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0833
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_reflns_number_gt                2615
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05350b2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
'Adding full bibliography for 7058253--7058254.cif.'
_cod_database_code               7058254
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.841
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_shelx_res_checksum              67575