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_4513177
_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         'C2 H Cl6 C26 H16 I4'
_chemical_formula_sum            'C28 H17 Cl6 I4'
_chemical_formula_weight         1073.71
_chemical_name_systematic
;
 Bis trichloromethane tetrakis-(4-iodophenyl)ethylene
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7376(19)
_cell_length_b                   15.325(3)
_cell_length_c                   22.994(5)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.433
_cell_measurement_theta_min      1.597
_cell_volume                     3431.4(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-2012 (Sheldrick, 2012)'
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_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1\% \f scans and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0271
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_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            107385
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.433
_diffrn_reflns_theta_min         1.597
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
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_exptl_crystal_size_mid          0.12
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_refine_diff_density_max         1.330
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.363
_refine_ls_abs_structure_details
;
 Flack x determined using 2465 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.014(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1228P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1714
_reflns_Friedel_coverage         0.789
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     1.000
_reflns_number_gt                6293
_reflns_number_total             7835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00402_si_008.cif
_cod_data_source_block           C:\Users\User\Desktop\TODICH~1\sad
_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 'none' 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               4513177
_shelxl_version_number           2012-9
_shelx_res_checksum              36109
_shelx_hkl_checksum              27361