# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Hongbin Du.'
'Yi-Zhi Li.'
'Shi-Bin Ren.'
'Xiao-Li Yang.'
'Xiao-Zeng You.'
'Jun Zhang.'
'Youxuan Zheng.'

_publ_contact_author_name        'Hongbin Du'
_publ_contact_author_email       HBDU@NJU.EDU.CN

_publ_section_title              
;
An Infinite Photoluminescent Coordination Nanotube
Containing Neutral Guest Molecules
;

# Attachment '271117B.cif'

data_271117b
_database_code_depnum_ccdc_archive 'CCDC 704027'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C14 H14 Cu N3 S), C3 H7 N O'
_chemical_formula_sum            'C31 H35 Cu2 N7 O S2'
_chemical_formula_weight         712.86

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pnnm '
_symmetry_space_group_name_Hall  '-P 2 2n'

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

_cell_length_a                   20.2664(17)
_cell_length_b                   5.8748(5)
_cell_length_c                   13.1428(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1564.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    4066
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.94

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7974
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.99
_reflns_number_total             1609
_reflns_number_gt                1452
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.05P)²+0.99P] where P=(Fo²+2Fc²)/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         1609
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
C1 C 0.0000 0.5000 0.2781(3) 0.0300(8) Uani 1 2 d S . .
H1A H 0.0165 0.3794 0.2345 0.036 Uiso 0.50 1 calc PR . .
H1B H -0.0165 0.6206 0.2345 0.036 Uiso 0.50 1 calc PR . .
C2 C 0.05716(12) 0.5928(5) 0.34102(19) 0.0324(6) Uani 1 1 d . . .
H2A H 0.0425 0.7228 0.3805 0.039 Uiso 1 1 calc R . .
H2B H 0.0727 0.4769 0.3877 0.039 Uiso 1 1 calc R . .
C3 C 0.11199(11) 0.6628(5) 0.27103(19) 0.0293(5) Uani 1 1 d . . .
C4 C 0.16169(11) 0.5137(5) 0.24717(19) 0.0304(5) Uani 1 1 d . . .
H4 H 0.1643 0.3734 0.2797 0.036 Uiso 1 1 calc R . .
C5 C 0.20823(13) 0.5733(5) 0.1742(2) 0.0313(6) Uani 1 1 d . . .
H5 H 0.2416 0.4696 0.1595 0.038 Uiso 1 1 calc R . .
C6 C 0.16081(14) 0.9190(5) 0.1488(2) 0.0381(6) Uani 1 1 d . . .
H6 H 0.1597 1.0593 0.1161 0.046 Uiso 1 1 calc R . .
C7 C 0.11357(14) 0.8723(5) 0.2216(2) 0.0380(6) Uani 1 1 d . . .
H7 H 0.0823 0.9824 0.2378 0.046 Uiso 1 1 calc R . .
C8 C 0.32412(17) 1.3309(6) 0.0000 0.0263(7) Uani 1 2 d S . .
C9 C -0.0021(8) 0.847(2) 0.0000 0.075(3) Uani 0.50 2 d SP . .
H9A H -0.0464 0.9041 0.0000 0.113 Uiso 0.50 2 d SPR . .
H9B H 0.0206 0.8995 0.0596 0.113 Uiso 0.25 1 d PR . .
H9C H 0.0206 0.8995 -0.0596 0.113 Uiso 0.25 1 d PR . .
C10 C 0.0627(2) 0.4928(9) 0.0000 0.0527(11) Uani 0.50 2 d SP . .
H10A H 0.0960 0.3764 0.0000 0.079 Uiso 0.50 2 d SPR . .
H10B H 0.0676 0.5857 0.0596 0.079 Uiso 0.25 1 d PR . .
H10C H 0.0676 0.5857 -0.0596 0.079 Uiso 0.25 1 d PR . .
C11 C 0.0627(2) 0.4928(9) 0.0000 0.0527(11) Uani 0.50 2 d SP . .
H11A H 0.1027 0.5805 0.0000 0.063 Uiso 0.50 2 d SPR . .
Cu1 Cu 0.27035(2) 0.83872(8) 0.0000 0.03009(17) Uani 1 2 d S . .
N1 N 0.20792(10) 0.7713(4) 0.12370(16) 0.0294(5) Uani 1 1 d . . .
N2 N 0.29942(18) 1.1523(5) 0.0000 0.0339(7) Uani 1 2 d S . .
N3 N -0.0037(5) 0.6015(17) 0.0000 0.063(2) Uani 0.50 2 d SP . .
O1 O 0.0640(4) 0.2562(12) 0.0000 0.0536(16) Uani 0.50 2 d SP . .
S2 S 0.35909(4) 1.58631(16) 0.0000 0.0339(2) Uani 1 2 d S . .


_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
C1 C2 1.524(3) . ?
C1 C2 1.524(3) 2_565 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.500(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.371(4) . ?
C3 C7 1.392(4) . ?
C4 C5 1.390(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.339(3) . ?
C5 H5 0.9300 . ?
C6 N1 1.332(4) . ?
C6 C7 1.380(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N2 1.163(5) . ?
C8 S2 1.659(3) . ?
C9 O1 1.392(18) 5_565 ?
C9 N3 1.440(15) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N3 1.319(12) 5_565 ?
C10 O1 1.390(9) . ?
C10 N3 1.489(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 H11A 0.9601 . ?
Cu1 N2 1.934(3) . ?
Cu1 N1 2.098(2) 6 ?
Cu1 N1 2.098(2) . ?
Cu1 S2 2.3309(10) 1_545 ?
S2 Cu1 2.3309(10) 1_565 ?

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
C2 C1 C2 114.3(3) . 2_565 ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 2_565 . ?
C2 C1 H1B 108.7 . . ?
C2 C1 H1B 108.7 2_565 . ?
H1A C1 H1B 107.6 . . ?
C3 C2 C1 109.2(2) . . ?
C3 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C7 116.2(2) . . ?
C4 C3 C2 120.6(2) . . ?
C7 C3 C2 123.1(2) . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 123.9(2) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
N1 C6 C7 122.6(2) . . ?
N1 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C3 121.0(2) . . ?
C6 C7 H7 119.5 . . ?
C3 C7 H7 119.5 . . ?
N2 C8 S2 179.8(3) . . ?
O1 C9 N3 63.0(8) 5_565 . ?
O1 C9 C9 118.4(13) 5_565 5_575 ?
N3 C9 C9 178.6(17) . 5_575 ?
O1 C9 H9A 46.3 5_565 . ?
N3 C9 H9A 109.3 . . ?
C9 C9 H9A 72.1 5_575 . ?
O1 C9 H9B 124.8 5_565 . ?
N3 C9 H9B 109.6 . . ?
C9 C9 H9B 69.8 5_575 . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 124.8 5_565 . ?
N3 C9 H9C 109.6 . . ?
C9 C9 H9C 69.8 5_575 . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 O1 66.2(6) 5_565 . ?
N3 C10 N3 50.2(8) 5_565 . ?
O1 C10 N3 116.4(6) . . ?
N3 C10 H10A 109.7 5_565 . ?
N3 C10 H10A 159.9 . . ?
N3 C10 H10B 109.3 5_565 . ?
O1 C10 H10B 124.5 . . ?
N3 C10 H10B 81.3 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.3 5_565 . ?
O1 C10 H10C 124.5 . . ?
N3 C10 H10C 81.3 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C10 H11A 172.4 5_565 . ?
O1 C10 H11A 121.4 . . ?
N3 C10 H11A 122.2 . . ?
H10A C10 H11A 77.9 . . ?
H10B C10 H11A 67.0 . . ?
H10C C10 H11A 67.0 . . ?
N2 Cu1 N1 111.32(9) . 6 ?
N2 Cu1 N1 111.32(9) . . ?
N1 Cu1 N1 101.60(11) 6 . ?
N2 Cu1 S2 111.77(11) . 1_545 ?
N1 Cu1 S2 110.19(6) 6 1_545 ?
N1 Cu1 S2 110.19(6) . 1_545 ?
C6 N1 C5 116.5(2) . . ?
C6 N1 Cu1 120.10(18) . . ?
C5 N1 Cu1 123.04(18) . . ?
C8 N2 Cu1 172.2(3) . . ?
N3 N3 C11 72.3(10) 5_565 5_565 ?
N3 N3 C10 72.3(10) 5_565 5_565 ?
N3 N3 C9 171.6(15) 5_565 . ?
C11 N3 C9 116.1(9) 5_565 . ?
C10 N3 C9 116.1(9) 5_565 . ?
N3 N3 O1 131.5(14) 5_565 5_565 ?
C11 N3 O1 59.2(6) 5_565 5_565 ?
C10 N3 O1 59.2(6) 5_565 5_565 ?
C9 N3 O1 56.9(8) . 5_565 ?
N3 N3 C10 57.5(8) 5_565 . ?
C11 N3 C10 129.8(8) 5_565 . ?
C9 N3 C10 114.1(10) . . ?
O1 N3 C10 171.0(9) 5_565 . ?
C10 O1 C9 114.7(7) . 5_565 ?
C10 O1 N3 54.6(5) . 5_565 ?
C9 O1 N3 60.1(7) 5_565 5_565 ?
C9 O1 H10A 158.3 5_565 . ?
N3 O1 H10A 98.2 5_565 . ?
C8 S2 Cu1 104.22(12) . 1_565 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.065


