Halogen Bonding in Host–Guest Compounds: Structures and Kinetics of Enclathration and Desolvation
Amombo Noa, Francoise M.; Bourne, Susan A.; Nassimbeni, Luigi R.; Crystal Growth & Design 15 (2015) 3271–; doi:10.1021/acs.cgd.5b00402

data_4513182
_publ_section_title
;
 Halogen Bonding in Host--Guest Compounds: Structures and Kinetics of
 Enclathration and Desolvation
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3271
_journal_paper_doi               10.1021/acs.cgd.5b00402
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         '1.5(C H2 I2), C26 H16 Br4'
_chemical_formula_sum            'C27.5 H19 Br4 I3'
_chemical_formula_weight         1049.72
_chemical_name_systematic
;
 Tris diiodomethane bis tetrakis-(4-bromophenyl)ethylene
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         27.961
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    None
_exptl_crystal_description       needle
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0383
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+13.5895P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0997
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10288
_reflns_number_total             14682
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00402_si_005.cif
_cod_data_source_block
C:\Users\User\Desktop\LUIGI&~1\TOD8IN~1\TOD8CH~1\todiio
_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/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513177--4513185.cif.
;
_cod_database_code               4513182
_shelx_estimated_absorpt_t_min   0.436
_shelx_estimated_absorpt_t_max   0.732
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_shelx_res_checksum              96770
_shelx_hkl_checksum              78957