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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/07/2000753.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000753
loop_
_publ_author_name
'Suwińska, K.'
_publ_section_title
;
 Structure of
 N,N,N',N'-tetramethyldiazonia-18-crown-6
 with PF^{-^}₆ and I^{-^} as the counterions
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1234
_journal_page_last               1237
_journal_paper_doi               10.1107/S0108270191013690
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C16 H36 N2 O4,2(F6 P1)'
_chemical_formula_sum            'C16 H36 F12 N2 O4 P2'
_chemical_formula_weight         610.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.24(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.7000(10)
_cell_length_b                   20.911(9)
_cell_length_c                   9.609(2)
_cell_volume                     1304.9(7)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    2.5843
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             632
_cod_data_source_file            ge0275.cif
_cod_data_source_block           ge0275a
_cod_original_cell_volume        1305.0(10)
_cod_database_code               2000753
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N(1) .0729(3) .14170(10) .1093(2)
C(2) .1690(4) .07940(10) .1751(3)
C(3) .0617(4) .04450(10) .2716(3)
O(4) -.1183(3) .01510(10) .1896(2)
C(5) -.2171(5) -.0240(2) .2745(3)
C(6) -.4046(4) -.0524(2) .1787(3)
O(7) -.3657(3) -.08756(9) .0606(2)
C(8) -.2562(5) -.1448(2) .0962(3)
C(9) -.2199(4) -.17580(10) -.0361(3)
C(10) -.1294(4) .1298(2) .0052(4)
C(11) .0395(5) .1855(2) .2255(4)
P .34900(10) -.16176(4) .48171(8)
F(1) .5776(3) -.14380(10) .4876(2)
F(2) .1201(3) -.18120(10) .4767(2)
F(3) .4050(9) -.1544(4) .6454(6)
F(4) .4446(10) -.2159(3) .5891(8)
F(5) .4361(11) -.2269(4) .5334(10)
F(6) .3664(13) -.2312(3) .5239(11)
F(7) .3680(9) -.2137(4) .3624(8)
F(8) .3249(8) -.1891(3) .3318(5)
F(9) .2883(9) -.1641(4) .3125(6)
F(10) .2665(8) -.1094(3) .3712(7)
F(11) .2457(15) -.0924(4) .4548(12)
F(12) .3189(11) -.0922(3) .4333(9)
F(13) .3414(11) -.1132(3) .6047(9)
F(14) .3620(7) -.1351(3) .6414(6)
H(2a) .307(3) .0890(10) .224(2)
H(2b) .178(3) .0550(10) .101(2)
H(3a) .033(3) .0690(10) .346(3)
H(3b) .164(4) .0140(10) .333(3)
H(5a) -.248(4) .0010(10) .353(3)
H(5b) -.125(4) -.0610(10) .328(3)
H(6a) -.503(4) -.0170(10) .139(3)
H(6b) -.470(4) -.0810(10) .238(3)
H(8a) -.335(4) -.1780(10) .137(3)
H(8b) -.132(4) -.1380(10) .165(3)
H(9a) -.346(4) -.1820(10) -.108(3)
H(9b) -.169(4) -.2150(10) -.023(3)
H(10a) -.108(4) .0980(10) -.064(3)
H(10b) -.237(4) .1170(10) .052(3)
H(10c) -.177(4) .1680(10) -.040(3)
H(11a) .164(5) .193(2) .286(4)
H(11b) .005(5) .227(2) .181(3)
H(11c) -.078(4) .1700(10) .250(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(2) 1.522(3)
N(1) C(10) 1.494(3)
N(1) C(11) 1.502(4)
C(2) C(3) 1.495(4)
C(3) O(4) 1.409(3)
O(4) C(5) 1.427(4)
C(5) C(6) 1.486(4)
C(6) O(7) 1.430(4)
O(7) C(8) 1.402(4)
C(8) C(9) 1.498(5)
P F(1) 1.564(2)
P F(2) 1.576(2)
P F(3) 1.533(6)
P F(4) 1.559(7)
P F(5) 1.516(7)
P F(6) 1.505(7)
P F(7) 1.607(8)
P F(8) 1.521(5)
P F(9) 1.577(5)
P F(10) 1.531(7)
P F(11) 1.600(8)
P F(12) 1.525(6)
P F(11) 1.600(8)
P F(12) 1.525(6)
P F(13) 1.569(8)
P F(14) 1.614(5)
