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#$Date: 2022-09-28 15:56:03 +0200 (Wed 28 de Sep de 2022) $
#$Revision: 278244 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/18/2001862.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_2001862
loop_
_publ_author_name
'Banks, R. E.'
'Sharif, I.'
'Pritchard, R. G.'
_publ_section_title
;
 Structure of the new electrophilic fluorinating agent
 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane
 bis(tetrafluoroborate) and two of its monoquaternary analogues
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              492
_journal_page_last               495
_journal_paper_doi               10.1107/S0108270192008588
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C7 H14 Cl1 N2 ,C1 F3 O3 S1'
_chemical_formula_sum            'C8 H14 Cl F3 N2 O3 S'
_chemical_formula_weight         310.72
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   19.877(7)
_cell_length_b                   8.769(3)
_cell_length_c                   7.138(2)
_cell_volume                     1244.2(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.50
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             640
_cod_data_source_file            al1015.cif
_cod_data_source_block           al1015_structure_2_of_3
_cod_original_cell_volume        1244.0(10)
_cod_original_formula_sum        'C8 H14 Cl1 F3 N2 O3 S1'
_cod_database_code               2001862
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z+1/2
4 -x,y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 -x+1/2,y+1/2,z+1/2
8 x,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl(1) .2562(2) .25 .5169(4)
N(1) .1560(4) .25 .2624(10)
N(2) .1221(4) .25 -.0856(12)
C(1) .1708(5) .25 .4657(14)
C(2) .0798(5) .25 .2402(17)
C(3) .0629(6) .25 .0324(17)
C(4) .1614(4) .1163(10) -.0408(10)
C(5) .1831(3) .1119(8) .1685(9)
S(1) .38540(10) .25 .0751(4)
F(1) .4811(2) .1300(5) -.1277(6)
F(2) .4091(3) .25 -.2839(9)
O(1) .3477(2) .1145(6) .0472(7)
O(2) .4290(4) .25 .2316(11)
C(6) .4428(5) .25 -.1271(17)
H(1A) .1512 .3385 .5198
H(1B) .1512 .1616 .5198
H(2A) .0615 .1616 .2978
H(2B) .0615 .3385 .2978
H(3A) .0370 .3385 .0052
H(3B) .0370 .1616 .0052
H(4A) .1352 .0283 -.0670
H(4B) .2006 .1159 -.1168
H(5A0 .1655 .0231 .2265
H(5B) .2308 .1112 .1769
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(1) C(1) Cl(1) 113.6(7)
C(1) N(1) C(2) 107.4(8)
C(1) N(1) C(5) 111.7(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl(1) C(1) 1.740(10)
N(1) C(1) 1.480(10)
N(1) C(2) 1.520(10)
N(1) C(5) 1.485(8)
N(2) C(3) 1.450(10)
N(2) C(4) 1.445(9)
C(2) C(3) 1.520(10)
C(4) C(5) 1.556(9)
S(1) O(1) 1.419(5)
S(1) O(2) 1.415(8)
S(1) C(6) 1.840(10)
F(1) C(6) 1.298(7)
F(2) C(6) 1.310(10)
