σ-Holeπ and lone pairπ interactions in benzylic halides.
Montoro, Teresa; Tardajos, Gloria; Guerrero, Andrés; Torres, María Del Rosario; Salgado, Cástor; Fernández, Israel; Osío Barcina, José; Organic & biomolecular chemistry 13 (2015) 6194–6202; doi:10.1039/c5ob00366k

data_7154421
_publ_section_title
;
 \s-Hole\p and lone pair\p interactions in benzylic halides.
;
_journal_issue                   22
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6194
_journal_page_last               6202
_journal_paper_doi               10.1039/c5ob00366k
_journal_volume                  13
_journal_year                    2015
_chemical_formula_sum            'C13 H15 Br'
_chemical_formula_weight         251.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-06-11 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 114.351(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   6.201(5)
_cell_length_b                   30.714(5)
_cell_length_c                   6.350(5)
_cell_measurement_reflns_used    2019
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1705
_cell_measurement_theta_min      3.3164
_cell_volume                     1101.8(13)
_computing_cell_refinement
; 
'Wed Feb 05 15:30:59 2014' 
;
_computing_data_collection
; 
'Wed Feb 05 15:30:59 2014' 
;
_computing_data_reduction
; 
'Wed Feb 05 15:30:59 2014' 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3317
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4416
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    3.688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'Wed Feb 05 15:30:59 2014' 
;
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.3200
_exptl_crystal_size_mid          0.2300
_exptl_crystal_size_min          0.2200
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.6775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                1474
_reflns_number_total             1866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ob00366k2.cif
_cod_data_source_block           C13H15Br
_cod_depositor_comments
'Adding full bibliography for 7154420--7154422.cif.'
_cod_database_code               7154421