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_1548019
_publ_section_title
;
 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         'C10 H8.50 N O2'
_chemical_formula_sum            'C10 H8.5 N O2'
_chemical_formula_weight         174.68
_chemical_name_common            'C10 H8.50 N O2'
_space_group_crystal_system      tetragonal
_space_group_IT_number           133
_space_group_name_Hall           '-P 4ac 2b'
_space_group_name_H-M_alt        'P 42/n b c'
_symmetry_space_group_name_Hall  '-P 4ac 2b'
_symmetry_space_group_name_H-M   'P 42/n b c :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                   17.491(9)
_cell_length_b                   17.491(9)
_cell_length_c                   12.915(7)
_cell_measurement_reflns_used    10798
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      30.5333
_cell_measurement_theta_min      1.9602
_cell_volume                     3951(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      303(2)
_diffrn_measured_fraction_theta_full 0.986
_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  0.0945
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13652
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.201
_diffrn_reflns_theta_min         6.111
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3975
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1464
_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          1   5   1
OMIT            5   5   0
OMIT         1   4   5
OMIT         2   4   0   
OMIT         2   7   3
OMIT          1   7   3
OMIT          2   5   1
OMIT         1   3   3
OMIT      2   8   1
OMIT       1   3   0
OMIT      2   2   4 
OMIT      0   8   1 
OMIT      3   7   2   
OMIT       2   3   2 
OMIT      1   7   0 
OMIT     1   2   1   
OMIT      1   2   3 
OMIT      3   6   1   
OMIT      2   7   1
OMIT      1   5   0
OMIT      3   4   1  
The following constraints were performed in the refinement.
DFIX 1.60 0.02 C8 C11
DFIX 1.32 0.02 C5 O1
ISOR C5
DFIX 1.40 C7 C8 C8 C9
DAMP 1999
Because the disorder, desolvation process, thermal cycling, and phase transition, the structure refine with poor R value.
;
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1795
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.3202
_refine_ls_R_factor_gt           0.2921
_refine_ls_shift/su_max          2.324
_refine_ls_shift/su_mean         0.065
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.3000P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6352
_refine_ls_wR_factor_ref         0.6533
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1316
_reflns_number_total             1795
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms11564-s14.cif
_cod_data_source_block           13
_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        3951(5)
_cod_original_formula_sum        'C10 H8.50 N O2'
_cod_database_code               1548019
_shelx_res_checksum              56815
_shelx_hkl_checksum              51518