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_1548016
_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                   23.552(6)
_cell_length_b                   26.838(7)
_cell_length_c                   12.801(3)
_cell_measurement_reflns_used    11623
_cell_measurement_temperature    363(2)
_cell_measurement_theta_max      30.8114
_cell_measurement_theta_min      2.3010
_cell_volume                     8091(4)
_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      363(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_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  0.0559
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31824
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.225
_diffrn_reflns_theta_min         3.293
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8491
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.147
_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
OMIT          1   5   2
OMIT          10   0   2
OMIT         3   7   2
OMIT        5   3   3
The following constraints were performed in the refinement.
FIX 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
DFIX 1.42 0.02 C14A C14B
DAMP 1900
C8A, C8B, O4B and C14B were refined isotropically.
Because the disorder, desolvation process, and thermal cycling, the structure refine with poor R value.
;
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3671
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.2216
_refine_ls_R_factor_gt           0.1867
_refine_ls_shift/su_max          0.200
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1225P)^2^+16.1718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4090
_refine_ls_wR_factor_ref         0.4323
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2694
_reflns_number_total             3671
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms11564-s11.cif
_cod_data_source_block           10
_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 
;
_cod_original_cell_volume        8091(3)
_cod_database_code               1548016
_shelx_res_checksum              52142
_shelx_hkl_checksum              84612