Halogen⋯halogen interactions in diiodo-xylenes
Albright, Emily; Cann, Jonathan; Decken, Andreas; Eisler, Sara; CrystEngComm 19 (2017) 1024–; doi:10.1039/C6CE02339H

data_7227286
_publ_section_title
;
 Halogen&#x22EF;halogen interactions in diiodo-xylenes
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1024
_journal_paper_doi               10.1039/C6CE02339H
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C8 H8 I2'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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
;
2016-10-18 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.2350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
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_cell_length_b                   22.988(2)
_cell_length_c                   17.6581(19)
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_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.51
_cell_volume                     2875.2(5)
_computing_cell_refinement       'Bruker SMART'
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_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
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_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker AXS SMART1000/P4'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_min       -29
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
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_exptl_crystal_recrystallization_method EtOH
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_R_factor_all          0.0342
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+3.5687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5518
_reflns_number_total             6346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02339h2.cif
_cod_data_source_block           se151077
_cod_depositor_comments
'Adding full bibliography for 7227284--7227287.cif.'
_cod_original_cell_volume        2875.3(5)
_cod_database_code               7227286
_shelxl_version_number           2013-2
_shelx_res_checksum              56580