
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_KAXPII
_audit_creation_date 2000-05-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KAXPII
_database_code_depnum_ccdc_archive 'CCDC 142110'
_chemical_formula_sum 'C36 H72 Bi2 K2 N4 O12'
_chemical_formula_moiety '2(C18 H36 K1 N2 O6 1+),Bi2 2-'
;
_journal_coden_Cambridge 4
_journal_volume 122
_journal_year 2000
_journal_page_first 1838
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"Li Xu"
"S.Bobev"
"J.El-Bahraoui"
"S.C.Sevov"
_chemical_name_systematic
;
bis(4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo(8.8.8)hexacosane)-potassium 
dibismuth
;
_chemical_name_common
;
bis((2,2,2-Cryptand)-potassium)-potassium dibismuth
;
_cell_volume   3740.903
_exptl_crystal_colour 'red-brown'
_exptl_crystal_density_diffrn 1.663
_exptl_crystal_description 'hexagonal plate'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0283
_refine_ls_wR_factor_gt 0.0283
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_H-M 'R -3'
_symmetry_Int_Tables_number 148
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 2/3+x,1/3+y,1/3+z
5 2/3-y,1/3+x-y,1/3+z
6 2/3-x+y,1/3-x,1/3+z
7 1/3+x,2/3+y,2/3+z
8 1/3-y,2/3+x-y,2/3+z
9 1/3-x+y,2/3-x,2/3+z
10 -x,-y,-z
11 y,-x+y,-z
12 x-y,x,-z
13 -2/3-x,-1/3-y,-1/3-z
14 -2/3+y,-1/3-x+y,-1/3-z
15 -2/3+x-y,-1/3+x,-1/3-z
16 -1/3-x,-2/3-y,-2/3-z
17 -1/3+y,-2/3-x+y,-2/3-z
18 -1/3+x-y,-2/3+x,-2/3-z
_cell_length_a 12.220(1)
_cell_length_b 12.220(1)
_cell_length_c 28.927(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Bi 1.54
K 1.93
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Bi1 Bi 0.00000 0.00000 0.049046(10)
K1 K 0.00000 0.00000 0.69555(6)
N1 N 0.00000 0.00000 0.7978(3)
N2 N 0.00000 0.00000 0.5915(3)
O1 O -0.0134(3) 0.1979(3) 0.74403(14)
O2 O 0.1693(3) -0.0473(3) 0.64803(13)
C1 C -0.0491(10) 0.0808(9) 0.8140(3)
H1 H -0.048(6) 0.094(6) 0.839(2)
H2 H -0.163(8) 0.034(7) 0.809(3)
C2 C 0.0138(10) 0.2090(8) 0.7923(3)
H3 H -0.023(6) 0.254(7) 0.808(2)
H4 H 0.096(6) 0.241(6) 0.799(2)
C3 C 0.0619(5) 0.3140(5) 0.7212(3)
H5 H 0.143(5) 0.334(5) 0.7262(17)
H6 H 0.057(5) 0.385(6) 0.739(2)
C4 C 0.2817(5) -0.0236(5) 0.6722(2)
H7 H 0.345(5) 0.070(5) 0.6656(19)
H8 H 0.304(5) -0.075(5) 0.6572(17)
C5 C 0.1885(5) -0.0282(6) 0.5999(2)
H9 H 0.217(5) -0.082(5) 0.5857(19)
H10 H 0.246(5) 0.057(5) 0.5917(18)
C6 C 0.0634(6) -0.0683(6) 0.5764(2)
H11 H 0.080(6) -0.056(6) 0.545(3)
H12 H 0.005(5) -0.162(6) 0.578(2)
Bi1I Bi 0.00000 0.00000 -0.049046(10)
O1A O -0.1979(3) -0.2113(3) 0.74403(14)
C2A C -0.209(1) -0.1952(8) 0.7923(3)
C1A C -0.0808(10) -0.1299(9) 0.8140(3)
C1B C 0.1299(10) 0.0491(9) 0.8140(3)
H1B H 0.142(6) 0.048(6) 0.839(2)
H2B H 0.197(8) 0.163(7) 0.809(3)
C2B C 0.1952(10) -0.0138(8) 0.7923(3)
O1B O 0.2113(3) 0.0134(3) 0.74403(14)
O2A O 0.0473(3) 0.2166(3) 0.64803(13)
C4A C 0.0236(5) 0.3053(5) 0.6722(2)
H7A H -0.070(5) 0.275(5) 0.6656(19)
H8A H 0.075(5) 0.379(5) 0.6572(17)
C5A C 0.0282(5) 0.2167(6) 0.5999(2)
H9A H 0.082(5) 0.299(5) 0.5857(19)
H10A H -0.057(5) 0.189(5) 0.5917(18)
C6A C 0.0683(6) 0.1317(6) 0.5764(2)
C6B C -0.1317(6) -0.0634(6) 0.5764(2)
C5B C -0.2167(5) -0.1885(6) 0.5999(2)
O2B O -0.2166(3) -0.1693(3) 0.64803(13)
C4B C -0.3053(5) -0.2817(5) 0.6722(2)
C3A C -0.3140(5) -0.2521(5) 0.7212(3)
H5A H -0.334(5) -0.191(5) 0.7262(17)
H6A H -0.385(5) -0.328(6) 0.739(2)
H7B H -0.275(5) -0.345(5) 0.6656(19)
H8B H -0.379(5) -0.304(5) 0.6572(17)
H9B H -0.299(5) -0.217(5) 0.5857(19)
H10B H -0.189(5) -0.246(5) 0.5917(18)
H11B H -0.136(6) -0.080(6) 0.545(3)
H12B H -0.167(5) -0.005(6) 0.578(2)
H11A H 0.056(6) 0.136(6) 0.545(3)
H12A H 0.162(5) 0.167(6) 0.578(2)
C3B C 0.2521(5) -0.0619(5) 0.7212(3)
H5B H 0.191(5) -0.143(5) 0.7262(17)
H6B H 0.328(5) -0.057(6) 0.739(2)
H3B H 0.277(6) 0.023(7) 0.808(2)
H4B H 0.145(6) -0.096(6) 0.799(2)
H1A H -0.094(6) -0.142(6) 0.839(2)
H2A H -0.034(8) -0.197(7) 0.809(3)
H3A H -0.254(6) -0.277(7) 0.808(2)
H4A H -0.241(6) -0.145(6) 0.799(2)
#END
