Fluorinated cyclopropanes: synthesis and chemistry of the aryl α,β,β-trifluorocyclopropane motif.
Thomson, Connor J.; Zhang, Qingzhi; Al-Maharik, Nawaf; Bühl, Michael; Cordes, David B.; Slawin, Alexandra M. Z.; O'Hagan, David; Chemical communications (Cambridge, England) 54 (2018) 8415–8418; doi:10.1039/c8cc04964e

data_7121954
_publ_section_title
;
 Fluorinated cyclopropanes: synthesis and chemistry of the aryl
 \a,\b,\b-trifluorocyclopropane motif.
;
_journal_issue                   60
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8415
_journal_page_last               8418
_journal_paper_doi               10.1039/c8cc04964e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C16 H12 Br F2 N O S'
_chemical_formula_sum            'C16 H12 Br F2 N O S'
_chemical_formula_weight         384.24
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2018-06-25 deposited with the CCDC.
2018-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.9598(14)
_cell_angle_gamma                90.0000
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_cell_measurement_temperature    173
_cell_measurement_theta_max      67.82
_cell_measurement_theta_min      4.68
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_computing_cell_refinement       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
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_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
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_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
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_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -5
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43i (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             768.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform'
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_exptl_crystal_size_min          0.030
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_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.9384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2707
_reflns_number_total             2816
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_depositor_comments
'Adding full bibliography for 7121950--7121954.cif.'
_cod_database_code               7121954
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