#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:06:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179613 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/77/4507700.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_4507700
loop_
_publ_author_name
'Sushrutha, S. R.'
'Natarajan, Srinivasan'
_publ_section_title
;
 Bismuth Carboxylates with Brucite- and Fluorite-Related Structures:
 Synthesis Structure and Properties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1743
_journal_paper_doi               10.1021/cg4000654
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C32 H20 Bi2 N6 O18'
_chemical_formula_sum            'C32 H20 Bi2 N6 O18'
_chemical_formula_weight         1194.50
_chemical_name_common            'Bi-2,6-pyridine dicarboxylate'
_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                113.391(4)
_cell_angle_beta                 97.047(4)
_cell_angle_gamma                92.829(4)
_cell_formula_units_Z            1
_cell_length_a                   7.1116(11)
_cell_length_b                   10.9029(14)
_cell_length_c                   12.2212(18)
_cell_measurement_reflns_used    3018
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.05
_cell_volume                     858.1(2)
_computing_cell_refinement       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'Ortep-3 (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Xcalibur,Eos(Nova) CCD detector'
_diffrn_measurement_method       'fω 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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16773
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    10.334
_exptl_absorpt_correction_T_max  0.5315
_exptl_absorpt_correction_T_min  0.1475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    2.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.544
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0305
_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)+(0.0365P)²+0.5807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                2678
_reflns_number_total             3018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4000654_si_003.cif
_cod_data_source_block           compoundI
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4507700
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.62373(3) 0.68915(2) 0.63610(2) 0.02757(10) Uani 1 1 d . . .
O1 O 0.5564(7) 0.5340(5) 0.4058(4) 0.0416(12) Uani 1 1 d . . .
O2 O 0.5298(12) 0.5211(6) 0.2177(5) 0.086(2) Uani 1 1 d . . .
O3 O 0.6938(7) 0.9202(4) 0.7348(4) 0.0356(11) Uani 1 1 d . . .
O4 O 0.7957(9) 1.1151(5) 0.7339(5) 0.0586(16) Uani 1 1 d . . .
O5 O 0.7876(7) 0.7073(5) 0.8414(4) 0.0429(13) Uani 1 1 d . . .
O6 O 0.7648(8) 0.7600(6) 1.0355(5) 0.0532(15) Uani 1 1 d . . .
O7 O 0.3205(6) 0.7152(5) 0.5695(4) 0.0383(12) Uani 1 1 d . . .
O8 O 0.0249(7) 0.7544(7) 0.6034(5) 0.0579(16) Uani 1 1 d . . .
O9 O 0.924(2) 0.4991(14) 0.6172(13) 0.072(6) Uani 0.53(2) 1 d P A 1
O9A O 0.957(3) 0.417(2) 0.6597(14) 0.097(8) Uani 0.47(2) 1 d P A 2
N1 N 0.6573(7) 0.7992(5) 0.4963(5) 0.0263(12) Uani 1 1 d . . .
N2 N 0.4363(7) 0.7661(5) 0.7976(4) 0.0247(12) Uani 1 1 d . . .
N3 N 0.117(3) 0.6216(18) 1.0721(10) 0.238(12) Uani 1 1 d . . .
C1 C 0.6334(9) 0.7308(7) 0.3765(6) 0.0304(15) Uani 1 1 d . . .
C2 C 0.6684(10) 0.7936(7) 0.3016(6) 0.0362(17) Uani 1 1 d . . .
H2 H 0.6467 0.7460 0.2182 0.043 Uiso 1 1 calc R . .
C3 C 0.7361(10) 0.9282(8) 0.3525(6) 0.0410(18) Uani 1 1 d . . .
H3 H 0.7660 0.9715 0.3040 0.049 Uiso 1 1 calc R . .
C4 C 0.7590(10) 0.9980(7) 0.4766(6) 0.0369(17) Uani 1 1 d . . .
H4 H 0.8004 1.0894 0.5126 0.044 Uiso 1 1 calc R . .
C5 C 0.7192(9) 0.9292(7) 0.5455(6) 0.0276(15) Uani 1 1 d . . .
C6 C 0.5680(11) 0.5823(8) 0.3282(6) 0.0432(19) Uani 1 1 d . . .
C7 C 0.7385(10) 0.9955(7) 0.6818(6) 0.0350(17) Uani 1 1 d . . .
C8 C 0.2624(9) 0.7977(7) 0.7719(6) 0.0308(15) Uani 1 1 d . . .
C9 C 0.1543(10) 0.8619(7) 0.8597(6) 0.0345(16) Uani 1 1 d . . .
H9 H 0.0343 0.8844 0.8399 0.041 Uiso 1 1 calc R . .
C10 C 0.2291(11) 0.8916(8) 0.9780(6) 0.0414(19) Uani 1 1 d . . .
H10 H 0.1596 0.9356 1.0394 0.050 Uiso 1 1 calc R . .
C11 C 0.4074(10) 0.8563(7) 1.0058(6) 0.0355(17) Uani 1 1 d . . .
H11 H 0.4581 0.8750 1.0853 0.043 Uiso 1 1 calc R . .
C12 C 0.5090(9) 0.7923(6) 0.9124(5) 0.0273(15) Uani 1 1 d . . .
C13 C 0.1948(9) 0.7542(8) 0.6397(6) 0.0358(17) Uani 1 1 d . . .
C14 C 0.7047(10) 0.7498(7) 0.9316(6) 0.0317(16) Uani 1 1 d . . .
C15 C 0.1377(15) 0.5412(10) 0.9436(10) 0.077(3) Uani 1 1 d . . .
H15A H 0.1202 0.5978 0.8995 0.093 Uiso 1 1 calc R . .
H15B H 0.2667 0.5164 0.9409 0.093 Uiso 1 1 calc R . .
C16 C 0.0037(14) 0.4177(14) 0.8810(9) 0.110(5) Uani 1 1 d . . .
H16A H -0.0653 0.4259 0.8110 0.132 Uiso 1 1 calc R . .
H16B H 0.0815 0.3446 0.8502 0.132 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O7 Bi1 O3 90.35(17) . .
O7 Bi1 N2 68.10(16) . .
O3 Bi1 N2 72.54(17) . .
O7 Bi1 N1 74.65(17) . .
O3 Bi1 N1 67.14(16) . .
N2 Bi1 N1 123.84(17) . .
O7 Bi1 O1 77.42(18) . 2_666
O3 Bi1 O1 154.35(17) . 2_666
N2 Bi1 O1 81.96(16) . 2_666
N1 Bi1 O1 128.77(16) . 2_666
O7 Bi1 O5 132.31(15) . .
O3 Bi1 O5 80.06(16) . .
N2 Bi1 O5 64.43(16) . .
N1 Bi1 O5 138.37(17) . .
O1 Bi1 O5 91.54(16) 2_666 .
O7 Bi1 O1 73.94(16) . .
O3 Bi1 O1 130.44(15) . .
N2 Bi1 O1 135.70(16) . .
N1 Bi1 O1 63.42(16) . .
O1 Bi1 O1 67.99(18) 2_666 .
O5 Bi1 O1 143.80(17) . .
C6 O1 Bi1 124.6(5) . 2_666
C6 O1 Bi1 120.7(4) . .
Bi1 O1 Bi1 112.01(18) 2_666 .
C7 O3 Bi1 123.4(4) . .
C14 O5 Bi1 120.5(4) . .
C13 O7 Bi1 122.7(4) . .
C5 N1 C1 120.1(6) . .
C5 N1 Bi1 116.9(4) . .
C1 N1 Bi1 122.6(4) . .
C8 N2 C12 120.0(5) . .
C8 N2 Bi1 117.3(4) . .
C12 N2 Bi1 122.2(4) . .
C16 N3 C15 120.0(10) 2_567 .
N1 C1 C2 121.1(6) . .
N1 C1 C6 116.7(6) . .
C2 C1 C6 122.2(6) . .
C3 C2 C1 118.9(6) . .
C2 C3 C4 119.4(7) . .
C5 C4 C3 118.5(7) . .
N1 C5 C4 121.9(6) . .
N1 C5 C7 115.1(6) . .
C4 C5 C7 123.0(6) . .
O2 C6 O1 126.7(7) . .
O2 C6 C1 117.0(7) . .
O1 C6 C1 116.3(6) . .
O4 C7 O3 124.4(7) . .
O4 C7 C5 119.0(7) . .
O3 C7 C5 116.6(6) . .
N2 C8 C9 122.5(6) . .
N2 C8 C13 114.1(5) . .
C9 C8 C13 123.4(6) . .
C8 C9 C10 118.0(6) . .
C9 C10 C11 120.2(6) . .
C10 C11 C12 118.7(6) . .
N2 C12 C11 120.7(6) . .
N2 C12 C14 115.9(5) . .
C11 C12 C14 123.5(6) . .
O8 C13 O7 123.6(6) . .
O8 C13 C8 119.8(6) . .
O7 C13 C8 116.6(5) . .
O6 C14 O5 127.3(7) . .
O6 C14 C12 116.4(6) . .
O5 C14 C12 116.3(6) . .
C16 C15 N3 115.1(8) . .
N3 C16 C15 124.8(10) 2_567 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 O7 2.282(4) .
Bi1 O3 2.316(5) .
Bi1 N2 2.412(5) .
Bi1 N1 2.473(5) .
Bi1 O1 2.523(5) 2_666
Bi1 O5 2.562(5) .
Bi1 O1 2.612(5) .
O1 C6 1.263(9) .
O1 Bi1 2.523(5) 2_666
O2 C6 1.233(9) .
O3 C7 1.281(8) .
O4 C7 1.223(9) .
O5 C14 1.248(8) .
O6 C14 1.247(8) .
O7 C13 1.285(8) .
O8 C13 1.235(8) .
N1 C5 1.327(8) .
N1 C1 1.338(8) .
N2 C8 1.334(8) .
N2 C12 1.345(7) .
N3 C16 1.239(15) 2_567
N3 C15 1.494(16) .
C1 C2 1.380(9) .
C1 C6 1.511(10) .
C2 C3 1.380(10) .
C3 C4 1.384(10) .
C4 C5 1.376(10) .
C5 C7 1.514(9) .
C8 C9 1.376(9) .
C8 C13 1.499(9) .
C9 C10 1.379(10) .
C10 C11 1.385(10) .
C11 C12 1.390(9) .
C12 C14 1.509(9) .
C15 C16 1.478(14) .
C16 N3 1.239(15) 2_567
