Halogen-Assisted Piezochromic Supramolecular Assemblies for Versatile Haptic Memory.
Bai, Linyi; Bose, Purnandhu; Gao, Qiang; Li, Yongxin; Ganguly, Rakesh; Zhao, Yanli; Journal of the American Chemical Society 139 (2017) 436–441; doi:10.1021/jacs.6b11057

data_4125633
_publ_section_title
;
 Halogen-Assisted Piezochromic Supramolecular Assemblies for Versatile
 Haptic Memory.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              436
_journal_page_last               441
_journal_paper_doi               10.1021/jacs.6b11057
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C40 H20 F8 I4 N2'
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_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
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_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.2433(8)
_cell_length_b                   20.178(4)
_cell_length_c                   20.830(4)
_cell_measurement_reflns_used    3530
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      27.3320
_cell_measurement_theta_min      2.2445
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_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'
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_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+1.1222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0733
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_reflns_number_total             5657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b11057_si_002.cif
_cod_data_source_block           zhao52s
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1777.1(5)
_cod_database_code               4125633
_shelx_res_checksum              21426
_shelx_hkl_checksum              17953