Superior thermoelasticity and shape-memory nanopores in a porous supramolecular organic framework
You-Gui Huang; Yoshihito Shiota; Ming-Yan Wu; Sheng-Qun Su; Zi-Shuo Yao; Soonchul Kang; Shinji Kanegawa; Guo-Ling Li; Shu-Qi Wu; Takashi Kamachi; Kazunari Yoshizawa; Katsuhiko Ariga; Mao-Chun Hong; Osamu Sato; Nature Communications 7 (2016) 11564–; doi:10.1038/ncomms11564

data_1548010
_publ_section_title
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 Superior thermoelasticity and shape-memory nanopores in a porous
 supramolecular organic framework
;
_journal_name_full               'Nature Communications'
_journal_page_first              11564
_journal_paper_doi               10.1038/ncomms11564
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C20 H17 N2 O4'
_chemical_formula_sum            'C20 H17 N2 O4'
_chemical_formula_weight         349.35
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c a'
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   22.390(5)
_cell_length_b                   26.954(6)
_cell_length_c                   12.880(3)
_cell_measurement_reflns_used    13279
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.7769
_cell_measurement_theta_min      1.8191
_cell_volume                     7773(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30582
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.236
_diffrn_reflns_theta_min         3.949
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;?
 The following poor diffraction spots were omitted in the refinement.
 OMIT        3   1   1
 OMIT        8   8   0
 OMIT         1   1   1
 OMIT         2   4   0
 OMIT         1   3   1
 OMIT       2   2   2
 OMIT        2   0   2
 OMIT        2   4   3
 OMIT         2   2   1
 OMIT       4   0   0
 OMIT      10   6   0
 OMIT       0   8   0
 OMIT       10   4   0
 OMIT        2   2   0
 OMIT       1  11   1
 OMIT      0   0   4
 OMIT       4   8   0
 OMIT      8   4   0
 OMIT      0   6   2
 OMIT      4   8   1
 OMIT      4  12   0
 OMIT     8   2   2
 OMIT       2   8   0
 OMIT      5   5   1
 OMIT      1   9   1
 OMIT        7   7   3
 OMIT      6   4   1
 OMIT        0   2   2
 OMIT       6   8   0
 OMIT       1   3   6
 OMIT     4  10   2
 OMIT      4   6   2
 OMIT      2   8   2
 OMIT      1   9   2
 OMIT      5   3   5
 OMIT     3   9   1
 OMIT    10   2   0
 OMIT       3   3   1
 OMIT    2  10   0
 OMIT     2   8   5
 OMIT     0   0   2 
 OMIT    1   3   5 
 OMIT    1   1   3
 OMIT    8   8   1
 OMIT     8   6   0 
 OMIT   2   2   4 
 OMIT      3   1   3 
 OMIT    7   7   1
 The following constraints were performed in the refinement.
 DFIX 1.25 0.02 C8A O4B C8A O3B
 DFIX 1.25 0.02 C8B O4A C8B O3A
 DFIX 2.22 0.02 O3A O4A O3B O4B
 DFIX 1.50 0.02 C1 C8B
Because the disorder, desolvation process, and thermal cycling, the structure refine with poor R value.
;
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3516
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.1362
_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^)+(0.1253P)^2^+15.6738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3342
_refine_ls_wR_factor_ref         0.3440
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2964
_reflns_number_total             3516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms11564-s5.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
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_cod_database_code               1548010
_shelx_res_checksum              94333
_shelx_hkl_checksum              13003