#------------------------------------------------------------------------------
#$Date: 2019-10-02 12:59:07 +0300 (Wed, 02 Oct 2019) $
#$Revision: 219024 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/03/4060386.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_4060386
loop_
_publ_author_name
'Britovsek, George J. P.'
'Ugolotti, Juri'
'White, Andrew J. P.'
_publ_section_title
;
 From B(C6F5)3 to B(OC6F5)3: Synthesis of (C6F5)2BOC6F5 and C6F5B(OC6F5)2
 and Their Relative Lewis Acidity
;
_journal_coden_ASTM              ORGND7
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1685
_journal_page_last               1691
_journal_paper_doi               10.1021/om049091p
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C18 B F15 O2'
_chemical_formula_weight         543.99
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.699(15)
_cell_angle_beta                 84.364(18)
_cell_angle_gamma                79.853(11)
_cell_formula_units_Z            2
_cell_length_a                   6.0687(13)
_cell_length_b                   10.5527(19)
_cell_length_c                   14.722(3)
_cell_measurement_temperature    203(2)
_cell_volume                     919.5(3)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.965
_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_enum 1527 2010-12-29 10:47:43Z saulius 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_database_code               4060386
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
B B 0.4283(6) 0.5646(3) 0.7131(2) 0.0334(8) Uani 1 1 d . . .
O1 O 0.4392(4) 0.55987(18) 0.80596(13) 0.0376(5) Uani 1 1 d . . .
O2 O 0.3537(4) 0.68257(19) 0.66830(13) 0.0409(6) Uani 1 1 d . . .
C1 C 0.4967(5) 0.4486(3) 0.86298(18) 0.0304(7) Uani 1 1 d . . .
C2 C 0.3715(5) 0.3502(3) 0.87407(19) 0.0316(7) Uani 1 1 d . . .
F2 F 0.1916(3) 0.35929(17) 0.82552(12) 0.0456(5) Uani 1 1 d . . .
C3 C 0.4277(5) 0.2411(3) 0.9343(2) 0.0346(7) Uani 1 1 d . . .
F3 F 0.3063(3) 0.14604(17) 0.94339(14) 0.0533(5) Uani 1 1 d . . .
C4 C 0.6098(5) 0.2324(3) 0.9853(2) 0.0361(7) Uani 1 1 d . . .
F4 F 0.6683(4) 0.12726(18) 1.04270(13) 0.0547(5) Uani 1 1 d . . .
C5 C 0.7327(5) 0.3317(3) 0.97641(19) 0.0346(7) Uani 1 1 d . . .
F5 F 0.9094(3) 0.3228(2) 1.02653(13) 0.0542(5) Uani 1 1 d . . .
C6 C 0.6760(5) 0.4387(3) 0.91581(19) 0.0334(7) Uani 1 1 d . . .
F6 F 0.7955(3) 0.53469(18) 0.90892(13) 0.0500(5) Uani 1 1 d . . .
C7 C 0.2574(5) 0.7892(3) 0.71345(19) 0.0356(7) Uani 1 1 d . . .
C8 C 0.0453(6) 0.7953(3) 0.7589(2) 0.0411(8) Uani 1 1 d . . .
F8 F -0.0598(4) 0.6931(2) 0.76281(14) 0.0621(6) Uani 1 1 d . . .
C9 C -0.0577(5) 0.9048(3) 0.7997(2) 0.0414(8) Uani 1 1 d . . .
F9 F -0.2624(3) 0.9086(2) 0.84437(14) 0.0639(6) Uani 1 1 d . . .
C10 C 0.0496(6) 1.0102(3) 0.7933(2) 0.0398(8) Uani 1 1 d . . .
F10 F -0.0540(4) 1.11767(19) 0.83075(14) 0.0613(6) Uani 1 1 d . . .
C11 C 0.2601(6) 1.0052(3) 0.7482(2) 0.0392(7) Uani 1 1 d . . .
F11 F 0.3638(4) 1.10838(18) 0.74174(14) 0.0581(6) Uani 1 1 d . . .
C12 C 0.3620(5) 0.8952(3) 0.7092(2) 0.0359(7) Uani 1 1 d . . .
F12 F 0.5674(3) 0.89271(19) 0.66525(13) 0.0510(5) Uani 1 1 d . . .
C13 C 0.4960(5) 0.4480(3) 0.65365(19) 0.0315(7) Uani 1 1 d . . .
C14 C 0.3522(5) 0.4220(3) 0.5916(2) 0.0381(7) Uani 1 1 d . . .
F14 F 0.1564(3) 0.5015(2) 0.58123(14) 0.0557(6) Uani 1 1 d . . .
C15 C 0.4022(6) 0.3171(3) 0.5410(2) 0.0447(8) Uani 1 1 d . . .
F15 F 0.2579(4) 0.2975(2) 0.48257(14) 0.0652(6) Uani 1 1 d . . .
C16 C 0.6026(6) 0.2329(3) 0.5499(2) 0.0452(9) Uani 1 1 d . . .
F16 F 0.6525(5) 0.13030(19) 0.50198(14) 0.0698(7) Uani 1 1 d . . .
C17 C 0.7500(6) 0.2562(3) 0.6086(2) 0.0456(9) Uani 1 1 d . . .
F17 F 0.9463(4) 0.1751(2) 0.61692(14) 0.0711(7) Uani 1 1 d . . .
C18 C 0.6956(5) 0.3602(3) 0.65954(19) 0.0370(7) Uani 1 1 d . . .
F18 F 0.8457(3) 0.3804(2) 0.71588(12) 0.0539(5) Uani 1 1 d . . .
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
B O2 1.367(4) . ?
B O1 1.371(4) . ?
B C13 1.561(4) . ?
O1 C1 1.379(3) . ?
O2 C7 1.381(4) . ?
C1 C2 1.378(4) . ?
C1 C6 1.382(4) . ?
C2 F2 1.346(3) . ?
C2 C3 1.387(4) . ?
C3 F3 1.333(3) . ?
C3 C4 1.380(4) . ?
C4 F4 1.336(3) . ?
C4 C5 1.378(4) . ?
C5 F5 1.344(3) . ?
C5 C6 1.375(4) . ?
C6 F6 1.336(3) . ?
C7 C12 1.373(4) . ?
C7 C8 1.385(4) . ?
C8 F8 1.340(4) . ?
C8 C9 1.383(5) . ?
C9 F9 1.344(4) . ?
C9 C10 1.375(5) . ?
C10 F10 1.343(3) . ?
C10 C11 1.376(5) . ?
C11 F11 1.341(4) . ?
C11 C12 1.373(4) . ?
C12 F12 1.344(4) . ?
C13 C18 1.393(4) . ?
C13 C14 1.402(4) . ?
C14 F14 1.340(3) . ?
C14 C15 1.376(4) . ?
C15 F15 1.342(4) . ?
C15 C16 1.382(5) . ?
C16 F16 1.331(4) . ?
C16 C17 1.372(5) . ?
C17 F17 1.346(4) . ?
C17 C18 1.372(4) . ?
C18 F18 1.348(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21153181
