#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300690.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_4300690
loop_
_publ_author_name
'Victor Barba'
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051850o
_journal_year                    2006
_chemical_formula_sum            'C60 H48 B3 I6 N3 O6'
_chemical_formula_weight         1700.84
_chemical_melting_point_gt       643.15
_chemical_name_common            boracalix[3]arene_1b
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.4284(11)
_cell_length_b                   15.4284(11)
_cell_length_c                   15.8947(16)
_cell_measurement_temperature    100(2)
_cell_volume                     3276.6(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.724
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '100(2)K' was changed to
'100(2)' - the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '100(2)_K' was
changed to '100(2)' - the value should be numeric and without a unit
designator.

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>_370C' was changed to
'643.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4300690
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
I1 I 0.89932(8) 0.06098(8) 0.13600(7) 0.0617(4) Uani 1 1 d . . .
I2 I 0.51360(11) -0.18257(11) -0.04676(8) 0.0884(5) Uani 1 1 d . . .
O1 O 0.7550(6) 0.1132(6) 0.2391(6) 0.043(2) Uani 1 1 d . . .
N1 N 0.5987(8) 0.1005(8) 0.2929(6) 0.039(3) Uani 1 1 d . . .
O2 O 0.6864(8) 0.0381(7) 0.3740(6) 0.057(3) Uani 1 1 d . . .
C9 C 0.5052(8) 0.1919(8) 0.3108(7) 0.029(3) Uani 1 1 d . . .
H9 H 0.5108 0.2038 0.2532 0.035 Uiso 1 1 calc R . .
C8 C 0.5477(10) 0.1391(9) 0.3452(8) 0.040(3) Uani 1 1 d . . .
C3 C 0.7488(11) 0.0180(11) 0.1207(9) 0.053(4) Uani 1 1 d . . .
C6 C 0.5487(12) -0.0447(12) 0.1010(8) 0.054(4) Uani 1 1 d . . .
H6 H 0.4817 -0.0640 0.0932 0.064 Uiso 1 1 calc R . .
C1 C 0.5998(10) 0.0164(11) 0.1661(7) 0.042(3) Uani 1 1 d . . .
C10 C 0.4552(9) 0.2272(9) 0.3587(7) 0.036(3) Uani 1 1 d . . .
C4 C 0.6938(12) -0.0481(11) 0.0561(9) 0.057(4) Uani 1 1 d . . .
H4 H 0.7242 -0.0717 0.0194 0.068 Uiso 1 1 calc R . .
C2 C 0.7031(10) 0.0511(10) 0.1780(8) 0.041(3) Uani 1 1 d . . .
B1 B 0.7100(12) 0.1192(11) 0.3193(10) 0.041(4) Uani 1 1 d . . .
C5 C 0.5933(12) -0.0782(11) 0.0472(10) 0.059(4) Uani 1 1 d . . .
C11 C 0.4449(12) 0.2022(12) 0.4427(9) 0.060(4) Uani 1 1 d . . .
H11 H 0.4088 0.2220 0.4765 0.071 Uiso 1 1 calc R . .
C12 C 0.4862(12) 0.1482(13) 0.4801(9) 0.064(5) Uani 1 1 d . . .
H12 H 0.4787 0.1339 0.5374 0.077 Uiso 1 1 calc R . .
C7 C 0.5547(10) 0.0526(9) 0.2268(8) 0.040(3) Uani 1 1 d . . .
H7 H 0.4901 0.0400 0.2166 0.048 Uiso 1 1 calc R . .
C13 C 0.5381(11) 0.1172(11) 0.4294(9) 0.051(4) Uani 1 1 d . . .
H13 H 0.5664 0.0815 0.4523 0.061 Uiso 1 1 calc R . .
C15 C 0.271(2) 0.896(4) 0.192(2) 0.17(2) Uani 1 1 d . . .
H24 H 0.2568 0.9135 0.1399 0.205 Uiso 1 1 calc R . .
C16 C 0.288(3) 0.821(3) 0.199(3) 0.17(2) Uani 1 1 d . . .
H25 H 0.2765 0.7757 0.1558 0.208 Uiso 1 1 calc R . .
C17 C 0.2729(18) 0.951(2) 0.264(3) 0.142(14) Uani 1 1 d . . .
H26 H 0.2528 0.9989 0.2627 0.171 Uiso 1 1 calc R . .
C18 C 0.3315(19) 0.868(3) 0.3382(19) 0.119(9) Uani 1 1 d . . .
H27 H 0.3568 0.8588 0.3885 0.143 Uiso 1 1 calc R . .
C19 C 0.305(2) 0.9308(19) 0.333(2) 0.121(10) Uani 1 1 d . . .
H28 H 0.3086 0.9661 0.3818 0.145 Uiso 1 1 calc R . .
C20 C 0.324(3) 0.816(2) 0.275(3) 0.148(11) Uani 1 1 d . . .
H29 H 0.3454 0.7693 0.2817 0.178 Uiso 1 1 calc R . .
C14 C 0.733(3) -0.005(3) 0.382(2) 0.26(3) Uani 1 1 d . . .
H30A H 0.6877 -0.0758 0.3778 0.396 Uiso 1 1 calc R . .
H30B H 0.7656 0.0108 0.4352 0.396 Uiso 1 1 calc R . .
H30C H 0.7817 0.0156 0.3376 0.396 Uiso 1 1 calc R . .
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
I1 C3 2.086(15) . ?
I2 C5 2.088(15) . ?
O1 C2 1.318(15) . ?
O1 B1 1.477(18) . ?
N1 C7 1.268(15) . ?
N1 C8 1.461(15) . ?
N1 B1 1.647(18) . ?
O2 C14 1.20(3) . ?
O2 B1 1.413(17) . ?
C9 C10 1.375(16) . ?
C9 C8 1.387(17) . ?
C8 C13 1.370(18) . ?
C3 C4 1.40(2) . ?
C3 C2 1.397(19) . ?
C6 C5 1.35(2) . ?
C6 C1 1.357(19) . ?
C1 C2 1.416(19) . ?
C1 C7 1.454(17) . ?
C10 C11 1.377(18) . ?
C10 B1 1.59(2) 3_665 ?
C4 C5 1.38(2) . ?
B1 C10 1.59(2) 2_655 ?
C11 C12 1.41(2) . ?
C12 C13 1.38(2) . ?
C15 C16 1.33(5) . ?
C15 C17 1.41(5) . ?
C16 C20 1.35(5) . ?
C17 C19 1.31(4) . ?
C18 C19 1.23(3) . ?
C18 C20 1.25(4) . ?
