# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_coden_Cambridge         182
_publ_contact_author_name        'Susumu Kitagawa'
_publ_contact_author_address     
;
Department of Synthetic Chemistry and Biological Chemistry
Graduate School of Engineering
Kyoto University
Katsura
Nishikyo-ku
Kyoto
615-8510
Japan
;
_publ_contact_author_email       kitagawa@sbchem.kyoto-u.ac.jp
_publ_contact_author_fax         +81-75-383-2732
_publ_contact_author_phone       +81-75-383-2733
_publ_requested_journal          'Chem. Commun.'
_publ_section_title              
;
Anthracene Array-Type Porous Coordination Polymer with
Host-Guest Charge Transfer Interactions in Excited States
;
loop_
_publ_author_name
'Susumu Kitagawa'
'Miki Hasegawa'
'Satoshi Horike'
'Masaaki Ohba'
'Yoshiki Ozawa'
'Daisuke Tanaka'
'Kohshiro Toriumi'

_publ_section_abstract           'X-ray structure of 1Solvents'

data_1solvents
_database_code_depnum_ccdc_archive 'CCDC 649114'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H14 N O4 Zn'
_chemical_formula_weight         385.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3242 0.9375 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I4/mcm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'-y, -x, -z+1/2'
'y, x, -z+1/2'
'y, -x, z'
'-y, x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'y, x, z-1/2'
'-y, -x, z-1/2'
'-y, x, -z'
'y, -x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   15.3480(11)
_cell_length_b                   15.3480(11)
_cell_length_c                   18.938(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4461.1(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9710
_exptl_absorpt_correction_T_max  0.9710
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.56076
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'SPring-8 BL02B1'
_diffrn_radiation_monochromator  Si_111
_diffrn_measurement_device_type  'Low temperature vacuum IP camera'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3227
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         23.59
_reflns_number_total             1755
_reflns_number_gt                1429
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Denzo (Otwinowsky & Minor, 1997)'
_computing_cell_refinement       'Scalepack (Otwinowsky & Minor, 1997)'
_computing_data_reduction        'Scalepack (Otwinowsky & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0933P)^2^+25.1672P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1755
_refine_ls_number_parameters     65
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.2128
_refine_ls_wR_factor_gt          0.1995
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_restrained_S_all      1.193
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.0000 0.32568(3) 0.0179(3) Uani 1 4 d S . .
O1 O 0.10678(15) -0.07478(15) 0.30614(13) 0.0243(5) Uani 1 1 d . . .
C1 C 0.1693(2) -0.2648(2) 0.2839(2) 0.0302(7) Uani 1 1 d . . .
C2 C 0.11680(19) -0.11680(19) 0.2500 0.0221(8) Uani 1 2 d S . .
C3 C 0.18596(19) -0.18596(19) 0.2500 0.0225(8) Uani 1 2 d S . .
C4 C 0.0885(3) -0.2826(3) 0.3184(3) 0.0487(13) Uani 1 1 d . . .
H1 H 0.0445 -0.2391 0.3195 0.058 Uiso 1 1 calc R . .
C5 C 0.0739(4) -0.3603(4) 0.3495(5) 0.078(2) Uani 1 1 d . . .
H2 H 0.0194 -0.3713 0.3716 0.093 Uiso 1 1 calc R . .
N1 N 0.0000 0.0000 0.4327(3) 0.0222(10) Uani 1 4 d S . .
C6 C 0.0842(10) 0.0280(13) 0.4592(7) 0.028(2) Uiso 0.25 1 d P . 3
H3 H 0.0971 0.0874 0.4417 0.033 Uiso 0.25 1 calc PR . 3
H4 H 0.1301 -0.0117 0.4417 0.033 Uiso 0.25 1 calc PR . 3
C7 C 0.0612(12) 0.0679(12) 0.4587(7) 0.027(2) Uiso 0.25 1 d P . 2
H5 H 0.0431 0.1258 0.4410 0.032 Uiso 0.25 1 calc PR . 2
H6 H 0.1207 0.0558 0.4410 0.032 Uiso 0.25 1 calc PR . 2
C8 C 0.0206(15) 0.0875(11) 0.4591(8) 0.031(3) Uiso 0.25 1 d P . 1
H7 H -0.0231 0.1296 0.4415 0.037 Uiso 0.25 1 calc PR . 1
H8 H 0.0786 0.1057 0.4415 0.037 Uiso 0.25 1 calc PR . 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0157(3) 0.0157(3) 0.0221(4) 0.000 0.000 0.000
O1 0.0190(10) 0.0214(10) 0.0326(11) -0.0020(9) -0.0014(9) 0.0034(8)
C1 0.0195(14) 0.0216(14) 0.049(2) 0.0070(13) 0.0076(13) 0.0054(11)
C2 0.0155(10) 0.0155(10) 0.035(2) 0.0008(11) 0.0008(11) 0.0025(13)
C3 0.0175(11) 0.0175(11) 0.0326(19) 0.0011(11) 0.0011(11) 0.0051(13)
C4 0.0280(19) 0.0311(19) 0.087(4) 0.019(2) 0.022(2) 0.0118(15)
C5 0.039(2) 0.045(3) 0.148(6) 0.046(3) 0.047(3) 0.014(2)
N1 0.0227(15) 0.0227(15) 0.021(2) 0.000 0.000 0.000

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.028(5) . ?
Zn1 O1 2.035(2) 7 ?
Zn1 O1 2.035(2) . ?
Zn1 O1 2.035(2) 2 ?
Zn1 O1 2.035(2) 8 ?
Zn1 Zn1 2.8666(14) 3 ?
O1 C2 1.253(3) . ?
C1 C3 1.393(4) . ?
C1 C4 1.428(5) . ?
C1 C1 1.430(6) 29_545 ?
C2 O1 1.253(3) 5 ?
C2 C3 1.501(6) . ?
C3 C1 1.393(4) 5 ?
C4 C5 1.349(6) . ?
C4 H1 0.9500 . ?
C5 C5 1.428(10) 29_545 ?
C5 H2 0.9500 . ?
N1 C6 1.451(14) 7 ?
N1 C6 1.451(14) 2 ?
N1 C6 1.451(14) 8 ?
N1 C6 1.451(14) . ?
N1 C8 1.467(16) . ?
N1 C8 1.467(16) 2 ?
N1 C8 1.467(16) 7 ?
N1 C8 1.467(16) 8 ?
N1 C7 1.487(14) 2 ?
N1 C7 1.487(14) . ?
N1 C7 1.487(14) 7 ?
N1 C7 1.487(14) 8 ?
C6 C6 1.54(3) 18_556 ?
C6 H3 0.9900 . ?
C6 H4 0.9900 . ?
C7 C7 1.56(3) 18_556 ?
C7 H5 0.9900 . ?
C7 H6 0.9900 . ?
C8 C8 1.55(3) 18_556 ?
C8 H7 0.9900 . ?
C8 H8 0.9900 . ?

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
_geom_angle_publ_flag
N1 Zn1 O1 100.48(7) . 7 ?
N1 Zn1 O1 100.48(7) . . ?
O1 Zn1 O1 88.10(3) 7 . ?
N1 Zn1 O1 100.48(7) . 2 ?
O1 Zn1 O1 88.10(3) 7 2 ?
O1 Zn1 O1 159.04(15) . 2 ?
N1 Zn1 O1 100.48(7) . 8 ?
O1 Zn1 O1 159.04(15) 7 8 ?
O1 Zn1 O1 88.11(3) . 8 ?
O1 Zn1 O1 88.10(3) 2 8 ?
N1 Zn1 Zn1 180.0 . 3 ?
O1 Zn1 Zn1 79.52(7) 7 3 ?
O1 Zn1 Zn1 79.52(7) . 3 ?
O1 Zn1 Zn1 79.52(7) 2 3 ?
O1 Zn1 Zn1 79.52(7) 8 3 ?
C2 O1 Zn1 122.9(2) . . ?
C3 C1 C4 122.4(3) . . ?
C3 C1 C1 118.97(19) . 29_545 ?
C4 C1 C1 118.6(2) . 29_545 ?
O1 C2 O1 126.4(4) . 5 ?
O1 C2 C3 116.80(19) . . ?
O1 C2 C3 116.80(19) 5 . ?
C1 C3 C1 122.1(4) 5 . ?
C1 C3 C2 118.97(19) 5 . ?
C1 C3 C2 118.97(19) . . ?
C5 C4 C1 120.9(4) . . ?
C5 C4 H1 119.6 . . ?
C1 C4 H1 119.6 . . ?
C4 C5 C5 120.5(3) . 29_545 ?
C4 C5 H2 119.7 . . ?
C5 C5 H2 119.7 29_545 . ?
C6 N1 C6 83.1(4) 7 2 ?
C6 N1 C6 139.5(11) 7 8 ?
C6 N1 C6 83.1(4) 2 8 ?
C6 N1 C6 83.1(4) 7 . ?
C6 N1 C6 139.5(11) 2 . ?
C6 N1 C6 83.1(4) 8 . ?
C6 N1 C8 129.3(8) 7 . ?
C6 N1 C8 110.2(8) 2 . ?
C6 N1 C8 29.7(7) 8 . ?
C6 N1 C8 54.5(7) . . ?
C6 N1 C8 29.7(7) 7 2 ?
C6 N1 C8 54.5(7) 2 2 ?
C6 N1 C8 129.3(8) 8 2 ?
C6 N1 C8 110.2(8) . 2 ?
C8 N1 C8 140.2(12) . 2 ?
C6 N1 C8 54.5(7) 7 7 ?
C6 N1 C8 129.3(8) 2 7 ?
C6 N1 C8 110.2(8) 8 7 ?
C6 N1 C8 29.7(7) . 7 ?
C8 N1 C8 83.3(4) . 7 ?
C8 N1 C8 83.3(4) 2 7 ?
C6 N1 C8 110.2(8) 7 8 ?
C6 N1 C8 29.7(7) 2 8 ?
C6 N1 C8 54.5(7) 8 8 ?
C6 N1 C8 129.3(8) . 8 ?
C8 N1 C8 83.3(4) . 8 ?
C8 N1 C8 83.3(4) 2 8 ?
C8 N1 C8 140.2(12) 7 8 ?
C6 N1 C7 56.6(7) 7 2 ?
C6 N1 C7 27.8(7) 2 2 ?
C6 N1 C7 108.8(7) 8 2 ?
C6 N1 C7 131.0(8) . 2 ?
C8 N1 C7 131.7(8) . 2 ?
C8 N1 C7 27.1(7) 2 2 ?
C8 N1 C7 108.4(7) 7 2 ?
C8 N1 C7 57.3(7) 8 2 ?
C6 N1 C7 108.8(7) 7 . ?
C6 N1 C7 131.0(8) 2 . ?
C6 N1 C7 56.6(7) 8 . ?
C6 N1 C7 27.8(7) . . ?
C8 N1 C7 27.1(7) . . ?
C8 N1 C7 131.7(8) 2 . ?
C8 N1 C7 57.3(7) 7 . ?
C8 N1 C7 108.3(7) 8 . ?
C7 N1 C7 141.3(11) 2 . ?
C6 N1 C7 27.8(7) 7 7 ?
C6 N1 C7 108.8(7) 2 7 ?
C6 N1 C7 131.0(8) 8 7 ?
C6 N1 C7 56.6(7) . 7 ?
C8 N1 C7 108.3(7) . 7 ?
C8 N1 C7 57.3(7) 2 7 ?
C8 N1 C7 27.1(7) 7 7 ?
C8 N1 C7 131.7(8) 8 7 ?
C7 N1 C7 83.7(3) 2 7 ?
C7 N1 C7 83.7(3) . 7 ?
C6 N1 C7 131.0(8) 7 8 ?
C6 N1 C7 56.6(7) 2 8 ?
C6 N1 C7 27.8(7) 8 8 ?
C6 N1 C7 108.8(7) . 8 ?
C8 N1 C7 57.3(7) . 8 ?
C8 N1 C7 108.3(7) 2 8 ?
C8 N1 C7 131.7(8) 7 8 ?
C8 N1 C7 27.1(7) 8 8 ?
C7 N1 C7 83.7(3) 2 8 ?
C7 N1 C7 83.7(3) . 8 ?
C7 N1 C7 141.3(11) 7 8 ?
N1 C6 C6 110.2(6) . 18_556 ?
N1 C6 C6 48.43(19) . 7 ?
C6 C6 C6 90.002(4) 18_556 7 ?
N1 C6 C6 48.44(19) . 8 ?
C6 C6 C6 90.000(1) 18_556 8 ?
C6 C6 C6 89.999(3) 7 8 ?
N1 C6 H3 109.6 . . ?
C6 C6 H3 109.6 18_556 . ?
C6 C6 H3 155.9 7 . ?
C6 C6 H3 76.6 8 . ?
N1 C6 H4 109.6 . . ?
C6 C6 H4 109.6 18_556 . ?
C6 C6 H4 76.6 7 . ?
C6 C6 H4 155.9 8 . ?
H3 C6 H4 108.1 . . ?
N1 C7 C7 109.3(5) . 18_556 ?
N1 C7 C7 48.14(17) . 7 ?
C7 C7 C7 90.004(3) 18_556 7 ?
N1 C7 C7 48.15(17) . 8 ?
C7 C7 C7 90.004(3) 18_556 8 ?
C7 C7 C7 90.004(3) 7 8 ?
N1 C7 H5 109.8 . . ?
C7 C7 H5 109.8 18_556 . ?
C7 C7 H5 155.6 7 . ?
C7 C7 H5 76.4 8 . ?
N1 C7 H6 109.8 . . ?
C7 C7 H6 109.8 18_556 . ?
C7 C7 H6 76.4 7 . ?
C7 C7 H6 155.6 8 . ?
H5 C7 H6 108.3 . . ?
N1 C8 C8 109.9(6) . 18_556 ?
N1 C8 C8 48.3(2) . 8 ?
C8 C8 C8 90.001(4) 18_556 8 ?
N1 C8 C8 48.3(2) . 7 ?
C8 C8 C8 90.000(1) 18_556 7 ?
C8 C8 C8 90.005(4) 8 7 ?
N1 C8 H7 109.7 . . ?
C8 C8 H7 109.7 18_556 . ?
C8 C8 H7 76.5 8 . ?
C8 C8 H7 155.8 7 . ?
N1 C8 H8 109.7 . . ?
C8 C8 H8 109.7 18_556 . ?
C8 C8 H8 155.8 8 . ?
C8 C8 H8 76.5 7 . ?
H7 C8 H8 108.2 . . ?

_diffrn_measured_fraction_theta_max 0.954
_diffrn_reflns_theta_full        23.59
_diffrn_measured_fraction_theta_full 0.954
_refine_diff_density_max         2.375
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.139