#------------------------------------------------------------------------------
#$Date: 2019-06-21 12:05:12 +0300 (Fri, 21 Jun 2019) $
#$Revision: 216465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/18/1551844.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1551844
loop_
_publ_author_name
'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'
_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         '(C12.25 H9 N2)*4'
_chemical_formula_sum            'C49 H36 N8'
_chemical_formula_weight         736.86
_chemical_name_common            E4-1a
_chemical_name_systematic        tetrakis(4-((E)-phenyldiazenyl)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                   23.6365(15)
_cell_length_b                   23.6365(15)
_cell_length_c                   7.1651(6)
_cell_measurement_reflns_used    1485
_cell_measurement_temperature    295.65
_cell_measurement_theta_max      28.6072
_cell_measurement_theta_min      2.7182
_cell_volume                     4003.0(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_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      295.65
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -16.00   11.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8455  -77.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -41.00   53.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8455   38.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -89.00  -63.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8455  -77.0000    0.0000 26

;
_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  0.0318
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5090
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.669
_diffrn_reflns_theta_min         2.971
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.0611
_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/[σ²(Fo²)+(0.0998P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1836
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                920
_reflns_number_total             2199
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2304-s2.cif
_cod_data_source_block           E4-1a
_cod_original_cell_volume        4003.0(6)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1551844
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.10316(6) 0.24580(6) -0.0012(2) 0.0447(7) Uani 1 1 d G . . . .
H1 H -0.1121 0.2192 0.0898 0.054 Uiso 1 1 calc R U . . .
C2 C -0.04921(6) 0.26911(7) -0.00776(19) 0.0375(6) Uani 1 1 d G . . . .
C3 C -0.03586(5) 0.30888(6) -0.1437(2) 0.0400(6) Uani 1 1 d G . . . .
H3 H 0.0002 0.3245 -0.1481 0.048 Uiso 1 1 calc R U . . .
C4 C -0.07647(7) 0.32535(6) -0.27308(18) 0.0416(7) Uani 1 1 d G . . . .
H4 H -0.0675 0.3520 -0.3640 0.050 Uiso 1 1 calc R U . . .
C5 C -0.13043(6) 0.30204(7) -0.26651(19) 0.0407(6) Uani 1 1 d G . . . .
C6 C -0.14377(5) 0.26227(7) -0.1306(2) 0.0485(7) Uani 1 1 d G . . . .
H6 H -0.1799 0.2467 -0.1262 0.058 Uiso 1 1 calc R U . . .
C7 C -0.19799(8) 0.35306(9) -0.6755(2) 0.0601(8) Uani 1 1 d G . . . .
C8 C -0.18364(9) 0.39275(10) -0.8106(3) 0.1052(14) Uani 1 1 d G . . . .
H8 H -0.1513 0.4147 -0.7963 0.126 Uiso 1 1 calc R U . . .
C9 C -0.21768(12) 0.39965(11) -0.9672(3) 0.1159(16) Uani 1 1 d G . . . .
H9 H -0.2081 0.4262 -1.0576 0.139 Uiso 1 1 calc R U . . .
C10 C -0.26607(11) 0.36687(12) -0.9886(3) 0.0949(12) Uani 1 1 d G . . . .
H10 H -0.2888 0.3715 -1.0934 0.114 Uiso 1 1 calc R U . . .
C11 C -0.28042(9) 0.32718(11) -0.8535(3) 0.0975(13) Uani 1 1 d G . . . .
H11 H -0.3128 0.3052 -0.8679 0.117 Uiso 1 1 calc R U . . .
C12 C -0.24638(9) 0.32028(9) -0.6970(3) 0.0755(10) Uani 1 1 d G . . . .
H12 H -0.2560 0.2937 -0.6066 0.091 Uiso 1 1 calc R U . . .
C13 C 0.0000 0.2500 0.1250 0.0370(11) Uani 1 4 d S T P . .
N1 N -0.17282(9) 0.31201(10) -0.4058(3) 0.0500(6) Uani 1 1 d . . . . .
N2 N -0.15876(10) 0.34679(11) -0.5273(4) 0.0633(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 C6 120.0 . .
C3 C2 C1 120.0 . .
C3 C2 C13 116.83(9) . .
C1 C2 C13 123.06(9) . .
C4 C3 C2 120.0 . .
C3 C4 C5 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 N1 116.12(14) . .
C4 C5 N1 123.55(14) . .
C5 C6 C1 120.0 . .
C8 C7 C12 120.0 . .
C8 C7 N2 115.63(18) . .
C12 C7 N2 124.25(18) . .
C7 C8 C9 120.0 . .
C8 C9 C10 120.0 . .
C11 C10 C9 120.0 . .
C10 C11 C12 120.0 . .
C11 C12 C7 120.0 . .
C2 C13 C2 111.57(11) . 15
C2 C13 C2 111.57(13) . 12_666
C2 C13 C2 105.4(2) 15 12_666
C2 C13 C2 105.36(18) . 6_454
C2 C13 C2 111.57(14) 15 6_454
C2 C13 C2 111.57(13) 12_666 6_454
N2 N1 C5 114.2(2) . .
N1 N2 C7 114.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C2 C13 1.5690(10) .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C5 N1 1.434(2) .
C7 C8 1.3900 .
C7 C12 1.3900 .
C7 N2 1.418(3) .
C8 C9 1.3900 .
C9 C10 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C13 C2 1.5691(18) 15
C13 C2 1.5691(16) 12_666
C13 C2 1.5691(16) 6_454
N1 N2 1.243(3) .
