Photoinduced structural modifications in multicomponent architectures containing azobenzene moieties as photoswitchable cores
Zeitouny, Joceline; Aurisicchio, Claudia; Bonifazi, Davide; De Zorzi, Rita; Geremia, Silvano; Bonini, Massimo; Palma, Carlos-Andres; Samorì, Paolo; Listorti, Andrea; Belbakra, Abdelhalim; Armaroli, Nicola; Journal of Materials Chemistry 19 (2009) 4715–; doi:10.1039/b905287a

data_7201122
_publ_section_title
;
 Photoinduced structural modifications in multicomponent architectures
 containing azobenzene moieties as photoswitchable cores
;
_journal_issue                   27
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4715
_journal_paper_doi               10.1039/b905287a
_journal_volume                  19
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C52 H68 N4'
_chemical_formula_sum            'C52 H68 N4'
_chemical_formula_weight         749.1
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-10-17T11:03:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.813(4)
_cell_angle_beta                 91.644(5)
_cell_angle_gamma                116.369(6)
_cell_formula_units_Z            2
_cell_length_a                   11.2511(7)
_cell_length_b                   12.4067(10)
_cell_length_c                   17.7933(12)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     1.5418
_cell_volume                     2200.3(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4871
_diffrn_reflns_theta_full        54.19
_diffrn_reflns_theta_max         54.19
_diffrn_reflns_theta_min         5
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  1.0549
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.123
_refine_diff_density_rms         0.028
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         4871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                3556
_reflns_number_total             4871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905287a.txt
_cod_data_source_block           fc92_finale
_cod_database_code               7201122