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_4125634
_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            'C34 H20 F4 I2 N2'
_chemical_formula_weight         786.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                116.789(5)
_cell_angle_beta                 105.997(5)
_cell_angle_gamma                92.452(6)
_cell_formula_units_Z            1
_cell_length_a                   8.111(4)
_cell_length_b                   10.142(5)
_cell_length_c                   10.582(5)
_cell_measurement_reflns_used    3616
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      23.5728
_cell_measurement_theta_min      2.2846
_cell_volume                     732.7(6)
_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)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_l_max       13
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_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'
_exptl_absorpt_coefficient_mu    2.199
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.200
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3348
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_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+0.6895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                2917
_reflns_number_total             3348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b11057_si_003.cif
_cod_data_source_block           zhao53s_0m_5
_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 
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_cod_database_code               4125634
_shelx_res_checksum              93681
_shelx_hkl_checksum              24567