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_1551847
_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         '(C16.25 H17 N2)*4'
_chemical_formula_sum            'C16.25 H17 N2'
_chemical_formula_weight         240.32
_chemical_name_common            E4-1c
_chemical_name_systematic
tetrakis(4-((E)-(4-(tert-butyl)phenyl)diazenyl)phenyl)methane
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.205(5)
_cell_length_b                   20.205(5)
_cell_length_c                   7.278(2)
_cell_measurement_reflns_used    251
_cell_measurement_temperature    296
_cell_measurement_theta_max      20.6580
_cell_measurement_theta_min      3.5670
_cell_volume                     2971.2(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'sir92 (giacovazzo 1992)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_details
;
  1 omega  -39.00   -5.00   1.0000 1000.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5955   57.0000 -120.0000 34

  2 omega  -22.00   24.00   1.0000 1000.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5955  -99.0000   30.0000 46

  3 omega  -22.00   81.00   1.0000 1000.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7673   19.0000  -60.0000 103

  4 omega   46.00   69.00   1.0000 1000.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7673  179.0000   60.0000 23

;
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1569
_diffrn_reflns_av_unetI/netI     0.4427
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6383
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.392
_diffrn_reflns_theta_min         2.851
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_description       prism
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 112 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   10.0(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         3210
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.4675
_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^)+(0.1290P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2660
_refine_ls_wR_factor_ref         0.4348
_reflns_Friedel_coverage         0.676
_reflns_Friedel_fraction_full    0.907
_reflns_Friedel_fraction_max     0.682
_reflns_number_gt                586
_reflns_number_total             3210
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2304-s5.cif
_cod_data_source_block           E4-1c
_cod_original_cell_volume        2971.2(17)
_cod_database_code               1551847
_shelx_res_checksum              89282
_shelx_hkl_checksum              63543