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

data_7227285
_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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_chemical_formula_weight         357.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_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                 105.341(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.572(5)
_cell_length_b                   8.414(5)
_cell_length_c                   11.973(6)
_cell_measurement_reflns_used    2410
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      28.222
_cell_measurement_theta_min      3.273
_cell_volume                     929.9(9)
_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_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 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.276
_diffrn_source                   'fine-focus sealed tube'
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_diffrn_standards_decay_%        0
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_diffrn_standards_interval_time  0
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_exptl_crystal_colour            Colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rhombus
_exptl_crystal_F_000             648
_exptl_crystal_recrystallization_method EtOH/H2O
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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_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+1.0768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                941
_reflns_number_total             1036
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02339h2.cif
_cod_data_source_block           se150755
_cod_depositor_comments
'Adding full bibliography for 7227284--7227287.cif.'
_cod_original_cell_volume        929.9(8)
_cod_database_code               7227285
_shelxl_version_number           2013-2
_shelx_res_checksum              26380