#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:21:07 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179891 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/87/7018701.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_7018701
loop_
_publ_author_name
'Thirumurugan, A.'
'Li, Wei'
'Cheetham, Anthony K.'
_publ_section_title
;
 Bismuth 2,6-pyridinedicarboxylates: Assembly of molecular units into
 coordination polymers, CO(2) sorption and photoluminescence.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4126
_journal_page_last               4134
_journal_paper_doi               10.1039/c2dt12330d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C28 H16 Bi Li5 N4 O18'
_chemical_formula_weight         940.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.427(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.674(5)
_cell_length_b                   11.078(5)
_cell_length_c                   16.972(5)
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      68.1179
_cell_measurement_theta_min      3.9773
_cell_volume                     1642.7(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15105
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    11.325
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.106
_refine_diff_density_min         -1.906
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2977
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0520P)²+2.3256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                2883
_reflns_number_total             2977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12330d.txt
_cod_data_source_block           compound6
_cod_original_cell_volume        1642.7(12)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7018701
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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 0.3811(5) 0.4395(4) 0.3115(3) 0.0153(8) Uani 1 1 d . . .
C2 C 0.3770(5) 0.5483(4) 0.3649(3) 0.0192(9) Uani 1 1 d . . .
C3 C 0.5067(5) 0.6078(5) 0.4218(3) 0.0290(10) Uani 1 1 d . . .
H3 H 0.6057 0.5796 0.4318 0.035 Uiso 1 1 calc R . .
C4 C 0.4891(6) 0.7107(5) 0.4642(4) 0.0387(13) Uani 1 1 d . . .
H4 H 0.5762 0.7556 0.5019 0.046 Uiso 1 1 calc R . .
C5 C 0.3450(5) 0.7463(4) 0.4510(3) 0.0283(10) Uani 1 1 d . . .
H5 H 0.3311 0.8149 0.4805 0.034 Uiso 1 1 calc R . .
C6 C 0.2203(5) 0.6810(4) 0.3943(3) 0.0173(8) Uani 1 1 d . . .
C7 C 0.0585(5) 0.7106(4) 0.3787(3) 0.0172(9) Uani 1 1 d . . .
C11 C 0.1026(5) 0.2667(4) 0.4065(3) 0.0156(8) Uani 1 1 d . . .
C12 C 0.0522(5) 0.1900(4) 0.3249(3) 0.0153(8) Uani 1 1 d . . .
C13 C 0.0580(5) 0.0636(4) 0.3281(3) 0.0204(9) Uani 1 1 d . . .
H13 H 0.1004 0.0219 0.3823 0.025 Uiso 1 1 calc R . .
C14 C 0.0000 0.0019(6) 0.2500 0.0263(16) Uani 1 2 d S . .
H14 H 0.0000 -0.0839 0.2500 0.032 Uiso 1 2 calc SR . .
C21 C 0.7469(4) 0.0865(4) 0.3722(3) 0.0154(8) Uani 1 1 d . A .
C22 C 0.6192(6) 0.0084(4) 0.3086(3) 0.0205(10) Uani 1 1 d . . .
C23B C 0.6110(12) -0.1180(9) 0.3194(7) 0.018(2) Uiso 0.50 1 d P A -2
Bi1 Bi 0.0000 0.476704(16) 0.2500 0.01291(10) Uani 1 2 d S . .
Li1 Li 0.7315(8) 0.3694(7) 0.3684(5) 0.0207(15) Uani 1 1 d . . .
Li2 Li -0.0381(8) 0.8853(6) 0.4793(5) 0.0189(14) Uani 1 1 d . . .
N1 N 0.2371(4) 0.5839(3) 0.3521(2) 0.0140(7) Uani 1 1 d . . .
N2 N 0.0000 0.2495(4) 0.2500 0.0135(9) Uani 1 2 d S . .
N3 N 0.5000 0.0686(4) 0.2500 0.0158(10) Uani 1 2 d S . .
O2 O 0.5037(3) 0.3839(3) 0.3335(2) 0.0194(6) Uani 1 1 d . . .
O1 O 0.2565(3) 0.4133(3) 0.24678(18) 0.0169(6) Uani 1 1 d . . .
O3 O -0.0450(3) 0.6351(3) 0.3348(2) 0.0196(6) Uani 1 1 d . . .
O4 O 0.0376(4) 0.8062(3) 0.4093(2) 0.0202(6) Uani 1 1 d . . .
O5 O 0.0961(4) 0.3805(3) 0.39622(19) 0.0192(6) Uani 1 1 d . . .
O6 O 0.1474(3) 0.2148(3) 0.47822(19) 0.0199(6) Uani 1 1 d . . .
O7 O 0.7290(3) 0.1986(3) 0.36110(19) 0.0186(6) Uani 1 1 d . . .
O8 O 0.8591(4) 0.0353(2) 0.4304(2) 0.0155(6) Uani 1 1 d . . .
O9 O 0.8335(4) 0.5059(3) 0.4379(2) 0.0217(7) Uani 1 1 d D . .
Li3 Li 0.5000 0.2505(10) 0.2500 0.030(3) Uani 1 2 d S . .
C23A C 0.6386(11) -0.1167(8) 0.3029(6) 0.016(2) Uiso 0.50 1 d P . 1
C24A C 0.5159(12) -0.1793(7) 0.2411(7) 0.021(2) Uiso 0.50 1 d P . 1
H1 H 0.863(6) 0.550(5) 0.407(3) 0.025(14) Uiso 1 1 d D . .
H9 H 0.870(8) 0.528(5) 0.4910(13) 0.033(18) Uiso 1 1 d 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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
H H 0.0000 0.0000 '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
O2 C1 O1 125.3(4) . .
O2 C1 C2 118.7(4) . .
O1 C1 C2 116.1(4) . .
N1 C2 C3 121.8(4) . .
N1 C2 C1 115.0(4) . .
C3 C2 C1 123.3(4) . .
C2 C3 C4 118.4(4) . .
C2 C3 H3 120.8 . .
C4 C3 H3 120.8 . .
C5 C4 C3 119.4(5) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C4 C5 C6 119.1(4) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
N1 C6 C5 121.5(4) . .
N1 C6 C7 115.8(4) . .
C5 C6 C7 122.6(4) . .
O4 C7 O3 125.6(4) . .
O4 C7 C6 117.3(4) . .
O3 C7 C6 117.2(4) . .
O6 C11 O5 124.7(4) . .
O6 C11 C12 118.4(4) . .
O5 C11 C12 116.9(4) . .
N2 C12 C13 121.8(4) . .
N2 C12 C11 116.0(4) . .
C13 C12 C11 122.2(4) . .
C14 C13 C12 117.7(4) . .
C14 C13 H13 121.2 . .
C12 C13 H13 121.2 . .
C13 C14 C13 120.5(6) . 2
C13 C14 H14 119.7 . .
C13 C14 H14 119.7 2 .
O8 C21 O7 125.9(4) . .
O8 C21 C22 118.1(4) . .
O7 C21 C22 116.1(4) . .
N3 C22 C23A 122.7(5) . .
N3 C22 C23B 120.8(6) . .
C23A C22 C23B 18.8(5) . .
N3 C22 C21 115.1(4) . .
C23A C22 C21 121.3(5) . .
C23B C22 C21 123.0(5) . .
O3 Bi1 O3 87.23(15) 2 .
O3 Bi1 O5 78.67(11) 2 2
O3 Bi1 O5 144.84(10) . 2
O3 Bi1 O5 144.84(10) 2 .
O3 Bi1 O5 78.67(11) . .
O5 Bi1 O5 129.20(14) 2 .
O3 Bi1 N1 73.90(11) 2 .
O3 Bi1 N1 65.80(11) . .
O5 Bi1 N1 137.20(10) 2 .
O5 Bi1 N1 70.94(11) . .
O3 Bi1 N1 65.80(11) 2 2
O3 Bi1 N1 73.90(11) . 2
O5 Bi1 N1 70.94(11) 2 2
O5 Bi1 N1 137.20(10) . 2
N1 Bi1 N1 123.33(16) . 2
O3 Bi1 N2 136.38(7) 2 .
O3 Bi1 N2 136.38(7) . .
O5 Bi1 N2 64.60(7) 2 .
O5 Bi1 N2 64.60(7) . .
N1 Bi1 N2 118.33(8) . .
N1 Bi1 N2 118.33(8) 2 .
O3 Bi1 O1 128.58(9) 2 2
O3 Bi1 O1 76.53(10) . 2
O5 Bi1 O1 87.36(10) 2 2
O5 Bi1 O1 79.31(10) . 2
N1 Bi1 O1 135.43(10) . 2
N1 Bi1 O1 62.85(10) 2 2
N2 Bi1 O1 74.35(6) . 2
O3 Bi1 O1 76.53(10) 2 .
O3 Bi1 O1 128.58(9) . .
O5 Bi1 O1 79.31(10) 2 .
O5 Bi1 O1 87.36(10) . .
N1 Bi1 O1 62.85(10) . .
N1 Bi1 O1 135.43(10) 2 .
N2 Bi1 O1 74.35(6) . .
O1 Bi1 O1 148.69(13) 2 .
O7 Li1 O9 145.0(4) . .
O7 Li1 O2 94.5(3) . .
O9 Li1 O2 109.0(4) . .
O7 Li1 O1 100.2(3) . 2_655
O9 Li1 O1 100.0(4) . 2_655
O2 Li1 O1 101.6(3) . 2_655
O7 Li1 Li3 57.8(3) . .
O9 Li1 Li3 155.8(4) . .
O2 Li1 Li3 49.8(2) . .
O1 Li1 Li3 76.7(3) 2_655 .
O7 Li1 H1 150.8(15) . .
O9 Li1 H1 20.6(9) . .
O2 Li1 H1 114.4(15) . .
O1 Li1 H1 79.5(10) 2_655 .
Li3 Li1 H1 146.7(13) . .
O4 Li2 O6 114.1(4) . 3_566
O4 Li2 O8 113.7(4) . 1_465
O6 Li2 O8 113.7(4) 3_566 1_465
O4 Li2 O8 104.6(4) . 3_666
O6 Li2 O8 114.8(4) 3_566 3_666
O8 Li2 O8 93.9(3) 1_465 3_666
O4 Li2 Li2 118.6(5) . 3_576
O6 Li2 Li2 127.0(5) 3_566 3_576
O8 Li2 Li2 47.4(2) 1_465 3_576
O8 Li2 Li2 46.5(2) 3_666 3_576
C2 N1 C6 119.8(4) . .
C2 N1 Bi1 122.4(3) . .
C6 N1 Bi1 117.7(3) . .
C12 N2 C12 120.3(5) 2 .
C12 N2 Bi1 119.9(2) 2 .
C12 N2 Bi1 119.9(2) . .
C22 N3 C22 119.9(5) 2_655 .
C22 N3 Li3 120.0(3) 2_655 .
C22 N3 Li3 120.0(3) . .
C1 O2 Li1 154.7(4) . .
C1 O2 Li3 114.9(3) . .
Li1 O2 Li3 80.7(2) . .
C1 O1 Li1 117.0(3) . 2_655
C1 O1 Bi1 118.8(2) . .
Li1 O1 Bi1 121.7(2) 2_655 .
C7 O3 Bi1 121.9(3) . .
C7 O4 Li2 148.6(4) . .
C11 O5 Bi1 122.6(3) . .
C11 O6 Li2 129.2(4) . 3_566
C21 O7 Li1 168.3(4) . .
C21 O7 Li3 113.3(4) . .
Li1 O7 Li3 77.5(4) . .
C21 O8 Li2 147.6(4) . 1_645
C21 O8 Li2 126.3(3) . 3_666
Li2 O8 Li2 86.1(3) 1_645 3_666
Li1 O9 H1 107(4) . .
Li1 O9 H9 139(4) . .
H1 O9 H9 113(6) . .
N3 Li3 O2 136.5(2) . .
N3 Li3 O2 136.5(2) . 2_655
O2 Li3 O2 87.0(5) . 2_655
N3 Li3 O7 75.4(3) . 2_655
O2 Li3 O7 118.6(3) . 2_655
O2 Li3 O7 83.51(16) 2_655 2_655
N3 Li3 O7 75.4(3) . .
O2 Li3 O7 83.51(16) . .
O2 Li3 O7 118.6(3) 2_655 .
O7 Li3 O7 150.8(6) 2_655 .
N3 Li3 Li1 120.0(3) . .
O2 Li3 Li1 49.5(2) . .
O2 Li3 Li1 85.6(4) 2_655 .
O7 Li3 Li1 164.4(5) 2_655 .
O7 Li3 Li1 44.69(19) . .
N3 Li3 Li1 120.0(3) . 2_655
O2 Li3 Li1 85.6(4) . 2_655
O2 Li3 Li1 49.5(2) 2_655 2_655
O7 Li3 Li1 44.69(19) 2_655 2_655
O7 Li3 Li1 164.4(5) . 2_655
Li1 Li3 Li1 119.9(5) . 2_655
C24A C23A C22 116.6(8) . .
C24A C23A C24A 19.7(7) . 2_655
C22 C23A C24A 110.5(7) . 2_655
C24A C24A C23A 95(2) 2_655 .
C24A C24A C23A 65(2) 2_655 2_655
C23A C24A C23A 119.1(9) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.243(5) .
C1 O1 1.268(5) .
C1 C2 1.519(6) .
C2 N1 1.335(6) .
C2 C3 1.379(7) .
C3 C4 1.397(7) .
C3 H3 0.9500 .
C4 C5 1.372(7) .
C4 H4 0.9500 .
C5 C6 1.381(6) .
C5 H5 0.9500 .
C6 N1 1.340(5) .
C6 C7 1.507(6) .
C7 O4 1.234(5) .
C7 O3 1.271(5) .
C11 O6 1.243(5) .
C11 O5 1.270(5) .
C11 C12 1.516(6) .
C12 N2 1.324(5) .
C12 C13 1.401(6) .
C13 C14 1.379(6) .
C13 H13 0.9500 .
C14 C13 1.379(6) 2
C14 H14 0.9500 .
C21 O8 1.246(5) .
C21 O7 1.257(5) .
C21 C22 1.516(6) .
C22 N3 1.334(6) .
C22 C23A 1.407(10) .
C22 C23B 1.419(11) .
Bi1 O3 2.424(3) 2
Bi1 O3 2.424(3) .
Bi1 O5 2.486(3) 2
Bi1 O5 2.486(3) .
Bi1 N1 2.502(3) .
Bi1 N1 2.502(3) 2
Bi1 N2 2.517(5) .
Bi1 O1 2.601(3) 2
Bi1 O1 2.601(3) .
Li1 O7 1.896(8) .
Li1 O9 1.911(8) .
Li1 O2 2.028(8) .
Li1 O1 2.066(8) 2_655
Li1 Li3 2.632(9) .
Li1 H1 2.31(5) .
Li2 O4 1.861(7) .
Li2 O6 1.877(8) 3_566
Li2 O8 1.932(8) 1_465
Li2 O8 1.961(8) 3_666
Li2 Li2 2.656(14) 3_576
N2 C12 1.324(5) 2
N3 C22 1.334(6) 2_655
N3 Li3 2.015(13) .
O2 Li3 2.037(9) .
O1 Li1 2.066(8) 2_655
O6 Li2 1.877(8) 3_566
O7 Li3 2.282(4) .
O8 Li2 1.932(8) 1_645
O8 Li2 1.961(8) 3_666
O9 H1 0.850(10) .
O9 H9 0.850(10) .
Li3 O2 2.037(9) 2_655
Li3 O7 2.282(4) 2_655
Li3 Li1 2.632(9) 2_655
C23A C24A 1.385(15) .
C23A C24A 1.520(13) 2_655
C24A C24A 0.514(16) 2_655
C24A C23A 1.520(13) 2_655
