Photoinduced reversible switching of porosity in molecular crystals based on star-shaped azobenzene tetramers
Massimo Baroncini; Simone d Agostino; Giacomo Bergamini; Paola Ceroni; Angiolina Comotti; Piero Sozzani; Irene Bassanetti; Fabrizia Grepioni; Taylor M. Hernandez; Serena Silvi; Margherita Venturi; Alberto Credi; Nature Chemistry 7 (2015) 634–640; doi:10.1038/nchem.2304

data_1551846
_publ_section_title
;
 Photoinduced reversible switching of porosity in molecular crystals based
 on star-shaped azobenzene tetramers
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              634
_journal_page_last               640
_journal_paper_doi               10.1038/nchem.2304
_journal_volume                  7
_journal_year                    2015
_chemical_formula_moiety         '(C13.25 H11 N2)*4'
_chemical_formula_sum            'C53 H44 N8'
_chemical_formula_weight         792.96
_chemical_name_common            'E4-1b form II'
_chemical_name_systematic        tetrakis(4-((E)-p-tolyldiazenyl)phenyl)methane
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.072(2)
_cell_length_b                   24.072(2)
_cell_length_c                   7.4555(12)
_cell_measurement_reflns_used    734
_cell_measurement_temperature    297.65
_cell_measurement_theta_max      29.0872
_cell_measurement_theta_min      2.6704
_cell_volume                     4320.2(9)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2005)'
_diffrn_ambient_temperature      297.65
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_details
;
  1 omega  -86.00  -61.00   1.0000  365.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.6508    0.0000 -150.0000 25

  2 omega   -8.00   29.00   1.0000  365.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.6508    0.0000 -150.0000 37

  3 omega  -73.00    2.00   1.0000  365.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.6508  -38.0000   60.0000 75

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.1979
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5750
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.151
_diffrn_reflns_theta_min         2.860
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.3267
_refine_ls_R_factor_gt           0.0903
_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^)+(0.0905P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.2853
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                673
_reflns_number_total             2531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2304-s4.cif
_cod_data_source_block           E4-1b_form_II
_cod_original_cell_volume        4320.2(11)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1551846
_shelx_res_checksum              18298
_shelx_hkl_checksum              8049