Versatile Route to Arylated Fluoroalkyl Bromide Building Blocks.
Kaplan, Peter T.; Vicic, David A.; Organic letters 18 (2016) 884–886; doi:10.1021/acs.orglett.6b00032

data_1542650
_publ_section_title
;
 Versatile Route to Arylated Fluoroalkyl Bromide Building Blocks.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              884
_journal_page_last               886
_journal_paper_doi               10.1021/acs.orglett.6b00032
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C10 H4 Br F8 N O2'
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 90.118(2)
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_cell_length_b                   8.3737(8)
_cell_length_c                   12.5585(11)
_cell_measurement_reflns_used    6145
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      30.39
_cell_measurement_theta_min      3.43
_cell_volume                     609.30(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      145(2)
_diffrn_measured_fraction_theta_full 0.542
_diffrn_measured_fraction_theta_max 0.568
_diffrn_measurement_device_type  'Bruker D8 Quest'
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_diffrn_reflns_av_R_equivalents  0.0370
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_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.542
_diffrn_reflns_point_group_measured_fraction_max 0.568
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.393
_diffrn_reflns_theta_min         3.431
_exptl_absorpt_coefficient_mu    3.484
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_description       block
_exptl_crystal_F_000             388
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_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.368
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2079
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_refine_ls_R_factor_all          0.0573
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_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^)+(0.0332P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1674
_reflns_number_total             2079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b00032_si_001.cif
_cod_data_source_block           Compound7o
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               1542650
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.513
_shelx_estimated_absorpt_t_max   0.638
_shelx_res_checksum              92512
_shelx_hkl_checksum              99458