# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Wibowo, Arief'
_publ_contact_author_email       zurloye@mail.chem.sc.edu

_publ_section_title              
;
New Kagome Lattice Coordination
Polymer Based on Bismuth and Pyridine-2,5-dicarboxylate:
Structure and Photoluminescent Properties
;
loop_
_publ_author_name
A.Wibowo
M.Smith
'H.-C.Zur Loye'

# Attachment '- acw3122z.cif'

data_acw3122z
_database_code_depnum_ccdc_archive 'CCDC 813275'
#TrackingRef '- acw3122z.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H6 Bi N2 O8, H3 O, 0.83(H2 O)'
_chemical_formula_sum            'C14 H10.66 Bi N2 O9.83'
_chemical_formula_weight         573.21

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'
Bi Bi -4.1077 10.2566 '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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   16.7164(3)
_cell_length_b                   16.7164(3)
_cell_length_c                   51.487(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     12459.9(7)
_cell_formula_units_Z            18
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6918
_cell_measurement_theta_min      2.374
_cell_measurement_theta_max      25.294

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4866
_exptl_absorpt_coefficient_mu    6.404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5022
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'

_exptl_special_details           
;
Data collection from crystal sealed in a glass capillary
with a drop of the mother liquor. Rapid decomposition
observed when removed from crystallization solvent.
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59233
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2458
_reflns_number_gt                2106
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'

_refine_special_details          
;
Isolated oxygen atoms are water and hydronium ions. No hydrogens located
or calculated for these species

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^)+(0.0889P)^2^+15.0016P] 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         2458
_refine_ls_number_parameters     126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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
Bi1 Bi 0.51350(2) 0.0000 0.2500 0.0501(2) Uani 1 2 d S . .
O1 O 0.4187(4) -0.0819(3) 0.28498(9) 0.0634(12) Uani 1 1 d . . .
O2 O 0.3626(6) -0.0768(4) 0.32320(13) 0.100(2) Uani 1 1 d . . .
O3 O 0.5036(5) 0.3457(4) 0.25118(10) 0.0808(16) Uani 1 1 d . . .
O4 O 0.4465(6) 0.3639(5) 0.28725(14) 0.107(2) Uani 1 1 d . . .
N1 N 0.4521(4) 0.0864(3) 0.27272(10) 0.0523(13) Uani 1 1 d . . .
C1 C 0.4129(5) 0.0513(4) 0.29543(13) 0.0557(16) Uani 1 1 d . . .
C2 C 0.3870(6) 0.0992(5) 0.31200(17) 0.073(2) Uani 1 1 d . . .
H2 H 0.3584 0.0731 0.3277 0.088 Uiso 1 1 calc R . .
C3 C 0.4041(7) 0.1872(6) 0.30499(17) 0.080(2) Uani 1 1 d . . .
H3 H 0.3880 0.2209 0.3161 0.097 Uiso 1 1 calc R . .
C4 C 0.4447(6) 0.2226(5) 0.28164(15) 0.0620(18) Uani 1 1 d . . .
C5 C 0.4691(5) 0.1702(4) 0.26612(13) 0.0556(15) Uani 1 1 d . . .
H5 H 0.4987 0.1950 0.2504 0.067 Uiso 1 1 calc R . .
C6 C 0.3962(5) -0.0437(4) 0.30191(14) 0.0603(18) Uani 1 1 d . . .
C7 C 0.4660(6) 0.3168(5) 0.27244(16) 0.071(2) Uani 1 1 d . . .
O1S O 0.6667 0.3333 0.2128(6) 0.150 Uiso 0.73(4) 3 d SP . .
O2S O 0.6667 0.3333 0.3333 0.150 Uiso 0.59(5) 6 d SP . .
O3S O 0.6667 0.3333 0.0833 0.150 Uiso 0.19(6) 6 d SP . .
O4S O 0.691(2) 0.205(2) 0.1811(5) 0.150 Uiso 0.332(15) 1 d P . .
O5S O 0.729(3) 0.148(3) 0.1947(9) 0.150 Uiso 0.211(15) 1 d P . .

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
Bi1 0.0472(2) 0.0305(2) 0.0670(3) -0.00165(12) -0.00082(6) 0.01524(11)
O1 0.076(3) 0.035(2) 0.069(3) 0.003(2) -0.002(2) 0.021(2)
O2 0.143(7) 0.064(3) 0.080(4) 0.023(3) 0.027(4) 0.042(4)
O3 0.123(4) 0.055(3) 0.083(4) 0.017(2) 0.031(3) 0.058(3)
O4 0.162(7) 0.071(4) 0.113(5) 0.019(4) 0.055(5) 0.078(5)
N1 0.051(3) 0.042(3) 0.061(3) 0.010(2) 0.007(2) 0.022(2)
C1 0.061(4) 0.046(3) 0.058(4) 0.003(3) 0.002(3) 0.026(3)
C2 0.094(6) 0.057(4) 0.075(5) 0.012(3) 0.019(4) 0.042(4)
C3 0.115(7) 0.060(4) 0.079(5) 0.008(4) 0.027(5) 0.054(5)
C4 0.069(4) 0.050(4) 0.067(4) 0.001(3) 0.008(4) 0.030(3)
C5 0.065(4) 0.045(3) 0.063(4) 0.003(3) 0.008(3) 0.032(3)
C6 0.066(5) 0.038(3) 0.063(4) 0.003(3) -0.005(4) 0.016(3)
C7 0.092(5) 0.057(4) 0.086(5) -0.001(4) 0.005(4) 0.053(4)

_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
Bi1 O1 2.336(5) . ?
Bi1 O1 2.337(5) 5 ?
Bi1 N1 2.448(5) . ?
Bi1 N1 2.448(5) 5 ?
Bi1 O3 2.508(5) 2_655 ?
Bi1 O3 2.509(5) 6_655 ?
Bi1 O4 2.637(7) 2_655 ?
Bi1 O4 2.637(7) 6_655 ?
O1 C6 1.245(9) . ?
O2 C6 1.230(9) . ?
O3 C7 1.234(9) . ?
O3 Bi1 2.508(5) 3_665 ?
O4 C7 1.251(9) . ?
O4 Bi1 2.637(7) 3_665 ?
N1 C1 1.325(9) . ?
N1 C5 1.327(8) . ?
C1 C2 1.380(11) . ?
C1 C6 1.505(8) . ?
C2 C3 1.399(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(9) . ?
C4 C7 1.506(9) . ?
C5 H5 0.9300 . ?
O4S O5S 1.55(5) . ?

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
O1 Bi1 O1 134.7(3) . 5 ?
O1 Bi1 N1 67.41(16) . . ?
O1 Bi1 N1 80.45(17) 5 . ?
O1 Bi1 N1 80.45(17) . 5 ?
O1 Bi1 N1 67.41(16) 5 5 ?
N1 Bi1 N1 88.8(3) . 5 ?
O1 Bi1 O3 127.03(18) . 2_655 ?
O1 Bi1 O3 73.45(17) 5 2_655 ?
N1 Bi1 O3 79.5(2) . 2_655 ?
N1 Bi1 O3 140.48(17) 5 2_655 ?
O1 Bi1 O3 73.45(17) . 6_655 ?
O1 Bi1 O3 127.02(17) 5 6_655 ?
N1 Bi1 O3 140.49(17) . 6_655 ?
N1 Bi1 O3 79.5(2) 5 6_655 ?
O3 Bi1 O3 131.3(3) 2_655 6_655 ?
O1 Bi1 O4 82.41(18) . 2_655 ?
O1 Bi1 O4 121.94(17) 5 2_655 ?
N1 Bi1 O4 77.8(2) . 2_655 ?
N1 Bi1 O4 161.3(2) 5 2_655 ?
O3 Bi1 O4 49.99(17) 2_655 2_655 ?
O3 Bi1 O4 102.6(2) 6_655 2_655 ?
O1 Bi1 O4 121.94(17) . 6_655 ?
O1 Bi1 O4 82.40(18) 5 6_655 ?
N1 Bi1 O4 161.3(2) . 6_655 ?
N1 Bi1 O4 77.8(2) 5 6_655 ?
O3 Bi1 O4 102.6(2) 2_655 6_655 ?
O3 Bi1 O4 49.99(17) 6_655 6_655 ?
O4 Bi1 O4 117.9(4) 2_655 6_655 ?
C6 O1 Bi1 121.9(4) . . ?
C7 O3 Bi1 96.6(4) . 3_665 ?
C7 O4 Bi1 90.1(5) . 3_665 ?
C1 N1 C5 119.4(6) . . ?
C1 N1 Bi1 114.9(4) . . ?
C5 N1 Bi1 124.7(4) . . ?
N1 C1 C2 121.2(6) . . ?
N1 C1 C6 116.9(6) . . ?
C2 C1 C6 121.9(6) . . ?
C1 C2 C3 119.5(7) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 118.7(7) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 118.2(6) . . ?
C3 C4 C7 122.6(6) . . ?
C5 C4 C7 119.2(7) . . ?
N1 C5 C4 122.9(6) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
O2 C6 O1 125.5(6) . . ?
O2 C6 C1 118.3(7) . . ?
O1 C6 C1 116.2(6) . . ?
O3 C7 O4 122.4(7) . . ?
O3 C7 C4 119.8(6) . . ?
O4 C7 C4 117.8(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Bi1 O1 C6 -63.0(5) 5 . . . ?
N1 Bi1 O1 C6 -14.7(5) . . . . ?
N1 Bi1 O1 C6 -107.4(6) 5 . . . ?
O3 Bi1 O1 C6 41.1(6) 2_655 . . . ?
O3 Bi1 O1 C6 170.8(6) 6_655 . . . ?
O4 Bi1 O1 C6 65.2(6) 2_655 . . . ?
O4 Bi1 O1 C6 -176.5(5) 6_655 . . . ?
O1 Bi1 N1 C1 12.4(5) . . . . ?
O1 Bi1 N1 C1 159.8(5) 5 . . . ?
N1 Bi1 N1 C1 92.5(5) 5 . . . ?
O3 Bi1 N1 C1 -125.4(5) 2_655 . . . ?
O3 Bi1 N1 C1 20.7(6) 6_655 . . . ?
O4 Bi1 N1 C1 -74.4(5) 2_655 . . . ?
O4 Bi1 N1 C1 136.3(6) 6_655 . . . ?
O1 Bi1 N1 C5 -179.5(6) . . . . ?
O1 Bi1 N1 C5 -32.0(5) 5 . . . ?
N1 Bi1 N1 C5 -99.3(6) 5 . . . ?
O3 Bi1 N1 C5 42.8(5) 2_655 . . . ?
O3 Bi1 N1 C5 -171.1(5) 6_655 . . . ?
O4 Bi1 N1 C5 93.8(5) 2_655 . . . ?
O4 Bi1 N1 C5 -55.5(8) 6_655 . . . ?
C5 N1 C1 C2 2.0(11) . . . . ?
Bi1 N1 C1 C2 170.8(6) . . . . ?
C5 N1 C1 C6 -179.4(6) . . . . ?
Bi1 N1 C1 C6 -10.5(8) . . . . ?
N1 C1 C2 C3 -1.4(13) . . . . ?
C6 C1 C2 C3 -179.9(8) . . . . ?
C1 C2 C3 C4 1.1(15) . . . . ?
C2 C3 C4 C5 -1.4(14) . . . . ?
C2 C3 C4 C7 -179.8(8) . . . . ?
C1 N1 C5 C4 -2.3(10) . . . . ?
Bi1 N1 C5 C4 -170.0(6) . . . . ?
C3 C4 C5 N1 2.1(12) . . . . ?
C7 C4 C5 N1 -179.4(7) . . . . ?
Bi1 O1 C6 O2 -164.9(7) . . . . ?
Bi1 O1 C6 C1 14.6(9) . . . . ?
N1 C1 C6 O2 177.8(8) . . . . ?
C2 C1 C6 O2 -3.6(12) . . . . ?
N1 C1 C6 O1 -1.8(10) . . . . ?
C2 C1 C6 O1 176.9(7) . . . . ?
Bi1 O3 C7 O4 -10.3(10) 3_665 . . . ?
Bi1 O3 C7 C4 171.4(7) 3_665 . . . ?
Bi1 O4 C7 O3 9.7(9) 3_665 . . . ?
Bi1 O4 C7 C4 -171.9(7) 3_665 . . . ?
C3 C4 C7 O3 179.5(9) . . . . ?
C5 C4 C7 O3 1.0(12) . . . . ?
C3 C4 C7 O4 1.1(13) . . . . ?
C5 C4 C7 O4 -177.3(8) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.190

_vrf_PLAT601_I                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 597 A**3
RESPONSE: RESPONSE: The voids are channels running along the trigonal c axis
of the porous crystal. These voids are partially occupied by disordered
guest molecules. After including five electron density peaks as disordered
water / hydronium ion guests, no further electron density above ca. 1 e- / A3
is observed.
;