#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:19:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179890 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/86/7018699.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_7018699
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            'C32 H24 Bi2 N4 O18'
_chemical_formula_weight         1170.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.217(3)
_cell_angle_beta                 71.802(3)
_cell_angle_gamma                81.548(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1117(4)
_cell_length_b                   10.1375(3)
_cell_length_c                   10.8648(4)
_cell_measurement_reflns_used    7479
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.2357
_cell_measurement_theta_min      3.1548
_cell_volume                     878.61(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12997
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    10.089
_exptl_absorpt_correction_T_max  0.446
_exptl_absorpt_correction_T_min  0.310
_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    2.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.699
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0307
_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)+(0.0370P)²+3.1537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                3986
_reflns_number_total             4226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12330d.txt
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018699
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.5736(6) -0.1092(6) 0.3203(5) 0.0252(10) Uani 1 1 d .
C2 C 0.4206(6) -0.0625(6) 0.4008(5) 0.0233(10) Uani 1 1 d .
C3 C 0.3451(6) -0.1475(6) 0.5345(6) 0.0303(11) Uani 1 1 d .
H3 H 0.3860 -0.2370 0.5781 0.036 Uiso 1 1 calc R
C4 C 0.2061(6) -0.0962(7) 0.6026(6) 0.0317(12) Uani 1 1 d .
H4 H 0.1510 -0.1522 0.6916 0.038 Uiso 1 1 calc R
C5 C 0.1518(6) 0.0385(6) 0.5362(5) 0.0281(11) Uani 1 1 d .
H5 H 0.0615 0.0764 0.5812 0.034 Uiso 1 1 calc R
C6 C 0.2332(6) 0.1172(6) 0.4013(5) 0.0237(10) Uani 1 1 d .
C7 C 0.1791(6) 0.2608(6) 0.3189(5) 0.0263(10) Uani 1 1 d .
C8 C 0.0002(8) 0.4515(7) 0.3303(7) 0.0427(15) Uani 1 1 d .
H8A H 0.0790 0.5211 0.2912 0.064 Uiso 1 1 calc R
H8B H -0.0845 0.4778 0.3962 0.064 Uiso 1 1 calc R
H8C H -0.0357 0.4479 0.2574 0.064 Uiso 1 1 calc R
C11 C 0.7858(6) 0.0500(5) -0.1401(5) 0.0218(9) Uani 1 1 d .
C12 C 0.8652(5) 0.1447(5) -0.1025(5) 0.0207(9) Uani 1 1 d .
C13 C 1.0246(6) 0.1585(6) -0.1456(5) 0.0242(10) Uani 1 1 d .
H13 H 1.0879 0.1124 -0.2033 0.029 Uiso 1 1 calc R
C14 C 1.0870(6) 0.2421(6) -0.1009(6) 0.0272(10) Uani 1 1 d .
H14 H 1.1932 0.2538 -0.1295 0.033 Uiso 1 1 calc R
C15 C 0.9906(6) 0.3089(6) -0.0127(5) 0.0256(10) Uani 1 1 d .
H15 H 1.0308 0.3631 0.0207 0.031 Uiso 1 1 calc R
C16 C 0.8316(6) 0.2914(5) 0.0235(5) 0.0226(9) Uani 1 1 d .
C17 C 0.7144(6) 0.3600(5) 0.1163(5) 0.0244(10) Uani 1 1 d .
C21 C 0.5942(9) 0.4130(9) -0.3026(8) 0.0528(18) Uani 1 1 d .
H21A H 0.6335 0.5051 -0.3261 0.079 Uiso 1 1 calc R
H21B H 0.5341 0.4202 -0.3636 0.079 Uiso 1 1 calc R
H21C H 0.6789 0.3458 -0.3126 0.079 Uiso 1 1 calc R
N1 N 0.3657(5) 0.0656(5) 0.3342(4) 0.0226(8) Uani 1 1 d .
N2 N 0.7727(5) 0.2109(4) -0.0207(4) 0.0222(8) Uani 1 1 d .
O1 O 0.6302(4) -0.0218(4) 0.1942(4) 0.0252(7) Uani 1 1 d .
O2 O 0.6361(5) -0.2207(4) 0.3765(4) 0.0358(9) Uani 1 1 d .
O3 O 0.2346(4) 0.3221(4) 0.1945(4) 0.0304(8) Uani 1 1 d .
O4 O 0.0630(5) 0.3125(4) 0.3995(4) 0.0349(9) Uani 1 1 d .
O5 O 0.6365(4) 0.0520(4) -0.0949(4) 0.0241(7) Uani 1 1 d .
O6 O 0.8635(4) -0.0236(4) -0.2050(4) 0.0287(8) Uani 1 1 d .
O7 O 0.5751(4) 0.3188(4) 0.1554(4) 0.0275(8) Uani 1 1 d .
O8 O 0.7568(5) 0.4469(4) 0.1498(4) 0.0325(9) Uani 1 1 d .
O9 O 0.5006(9) 0.3659(7) -0.1642(6) 0.091(3) Uani 1 1 d .
Bi1 Bi 0.502564(19) 0.162373(18) 0.076833(17) 0.02086(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'
O O 0.0106 0.0060 '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'
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 124.6(5) . .
O2 C1 C2 119.5(5) . .
O1 C1 C2 115.8(4) . .
N1 C2 C3 122.7(5) . .
N1 C2 C1 115.4(4) . .
C3 C2 C1 121.9(5) . .
C2 C3 C4 118.5(5) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C5 C4 C3 119.0(5) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 C6 119.2(5) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
N1 C6 C5 121.6(5) . .
N1 C6 C7 115.4(4) . .
C5 C6 C7 123.0(4) . .
O3 C7 O4 124.9(5) . .
O3 C7 C6 124.1(5) . .
O4 C7 C6 110.9(4) . .
O4 C8 H8A 109.5 . .
O4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O6 C11 O5 125.2(5) . .
O6 C11 C12 119.7(4) . .
O5 C11 C12 115.0(4) . .
N2 C12 C13 121.5(5) . .
N2 C12 C11 115.7(4) . .
C13 C12 C11 122.7(4) . .
C14 C13 C12 118.5(5) . .
C14 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
C13 C14 C15 120.0(5) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C14 C15 C16 117.7(5) . .
C14 C15 H15 121.2 . .
C16 C15 H15 121.2 . .
N2 C16 C15 121.8(5) . .
N2 C16 C17 115.3(4) . .
C15 C16 C17 123.0(5) . .
O8 C17 O7 124.9(5) . .
O8 C17 C16 119.5(4) . .
O7 C17 C16 115.6(4) . .
O9 C21 H21A 109.5 . .
O9 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O9 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C2 N1 C6 118.9(4) . .
C2 N1 Bi1 113.0(3) . .
C6 N1 Bi1 127.1(3) . .
C12 N2 C16 120.5(4) . .
C12 N2 Bi1 121.1(3) . .
C16 N2 Bi1 117.9(3) . .
C1 O1 Bi1 125.2(3) . .
C7 O4 C8 115.8(4) . .
C11 O5 Bi1 120.7(3) . .
C11 O5 Bi1 116.9(3) . 2_655
Bi1 O5 Bi1 114.53(13) . 2_655
C17 O7 Bi1 122.5(3) . .
C21 O9 Bi1 138.8(5) . .
O1 Bi1 O7 93.07(14) . .
O1 Bi1 N2 72.42(13) . .
O7 Bi1 N2 68.13(13) . .
O1 Bi1 O5 77.16(13) . .
O7 Bi1 O5 134.06(12) . .
N2 Bi1 O5 66.12(13) . .
O1 Bi1 N1 67.61(13) . .
O7 Bi1 N1 77.61(13) . .
N2 Bi1 N1 124.85(13) . .
O5 Bi1 N1 134.20(13) . .
O1 Bi1 O5 78.28(12) . 2_655
O7 Bi1 O5 156.75(12) . 2_655
N2 Bi1 O5 127.50(12) . 2_655
O5 Bi1 O5 65.47(13) . 2_655
N1 Bi1 O5 79.14(12) . 2_655
O1 Bi1 O9 147.03(15) . .
O7 Bi1 O9 92.4(2) . .
N2 Bi1 O9 79.6(2) . .
O5 Bi1 O9 75.78(15) . .
N1 Bi1 O9 145.12(15) . .
O5 Bi1 O9 106.7(2) 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 1.212(7) .
C1 O1 1.296(6) .
C1 C2 1.516(7) .
C2 N1 1.330(7) .
C2 C3 1.381(7) .
C3 C4 1.393(8) .
C3 H3 0.9300 .
C4 C5 1.376(8) .
C4 H4 0.9300 .
C5 C6 1.386(7) .
C5 H5 0.9300 .
C6 N1 1.350(6) .
C6 C7 1.490(7) .
C7 O3 1.218(6) .
C7 O4 1.332(6) .
C8 O4 1.446(7) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C11 O6 1.222(6) .
C11 O5 1.294(6) .
C11 C12 1.519(7) .
C12 N2 1.333(6) .
C12 C13 1.390(7) .
C13 C14 1.382(7) .
C13 H13 0.9300 .
C14 C15 1.396(7) .
C14 H14 0.9300 .
C15 C16 1.396(7) .
C15 H15 0.9300 .
C16 N2 1.334(7) .
C16 C17 1.514(7) .
C17 O8 1.224(6) .
C17 O7 1.283(6) .
C21 O9 1.406(9) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
N1 Bi1 2.529(4) .
N2 Bi1 2.397(4) .
O1 Bi1 2.216(4) .
O5 Bi1 2.453(3) .
O5 Bi1 2.587(4) 2_655
O7 Bi1 2.322(4) .
O9 Bi1 2.636(5) .
Bi1 O5 2.587(4) 2_655
