1-Chloro-4-[2-(4-chlorophenyl)ethyl]benzene and its bromo analogue: crystal structure, Hirshfeld surface analysis and computational chemistry
Jotani, Mukesh M.; Lee, See Mun; Lo, Kong Mun; Tiekink, Edward R. T.; Acta Crystallographica Section E 75 (2019) 623–630; doi:10.1107/S2056989019004742

data_2242901
_publ_section_title
;
 1-Chloro-4-[2-(4-chlorophenyl)ethyl]benzene and its bromo analogue:
 crystal structure, Hirshfeld surface analysis and computational chemistry
;
_journal_coeditor_code           HB7814
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              623
_journal_page_last               630
_journal_paper_doi               10.1107/S2056989019004742
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C14 H12 Br2'
_chemical_formula_moiety         'C14 H12 Br2'
_chemical_formula_sum            'C14 H12 Br2'
_chemical_formula_weight         340.06
_chemical_name_systematic
;
1-Bromo-4-[2-(4-chlorophenyl)ethyl]benzene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 106.1770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8761(2)
_cell_length_b                   7.51570(10)
_cell_length_c                   15.6131(3)
_cell_measurement_reflns_used    3449
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.87
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_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg,
2006) and
<i>QMol</i> (Gans & Shalloway, 2001)
;
_computing_publication_material
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publCIF (Westrip, 2010)
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_computing_structure_refinement
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<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker <b>model?</b> CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_theta_min         2.717
_diffrn_source                   'fine-focus sealed tube'
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;
(SADABS; Sheldrick, 1996)
;
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.0779P] where P=(Fo^2^+2Fc^2^)/3'
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_shelx_hkl_checksum              42679
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