#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003678.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_2003678
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year        1995
_journal_page_first    	1407
_journal_page_last    	1411
_publ_section_title
;
(H~4~-Hexaaza-18-crown-6)^4-^.4(CF~3~SO~3~^-^) and its Hydrated Form
;
_chemical_formula_moiety    	'C12 H34 N6 , 4C F3 S O3'
_chemical_formula_sum    	'C16 H34 F12 N6 O12 S4'
_chemical_formula_weight    	858.72
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,1/2+z'
    '-x,-y,-z'
    '1/2-x,1/2+y,1/2-z'
_cell_length_a    	8.919(4)
_cell_length_b    	14.128(3)
_cell_length_c    	14.079(6)
_cell_angle_alpha    	90
_cell_angle_beta    	104.58(5)
_cell_angle_gamma    	90
_cell_volume    	1717(1)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.661
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	8
_cell_measurement_theta_max    	12
_exptl_absorpt_coefficient_mu    	0.386
_cell_measurement_temperature    	243
_exptl_crystal_description    	'irregular'
_exptl_crystal_size_max    	0.50
_exptl_crystal_size_mid    	0.45
_exptl_crystal_size_min    	0.30
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w/2\q scans'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	2473
_reflns_number_total    	2102
_reflns_number_observed    	1409
_reflns_observed_criterion    	'I>3\s(I)'
_diffrn_reflns_av_R_equivalents    	0.023
_diffrn_reflns_theta_max    	22
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	9
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	14
_diffrn_reflns_limit_l_min    	-14
_diffrn_reflns_limit_l_max    	14
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	'insignificant'
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.058
_refine_ls_wR_factor_obs    	0.060
_refine_ls_goodness_of_fit_obs    	2.09
_refine_ls_number_reflns    	1409
_refine_ls_number_parameters    	181
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	'unit'
_refine_ls_shift/esd_max    	0.00
_refine_diff_density_max    	0.61
_refine_diff_density_min    	-0.44
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    S(1) 0.7349(2) 0.3766(1) 0.0562(1) 2.66(4)
    S(2) 0.8084(2) 0.3770(1) 0.6749(1) 2.86(4)
    F(11) 0.8439(6) 0.2094(3) 0.0350(4) 5.7(1)
    F(12) 0.5994(6) 0.2201(4) -0.0137(5) 7.2(2)
    F(13) 0.7456(8) 0.2792(4) -0.0977(3) 8.5(2)
    F(21) 0.6957(9) 0.5243(4) 0.5710(4) 10.8(2)
    F(22) 0.9265(9) 0.4837(6) 0.5690(6) 20.9(2)
    F(23) 0.732(1) 0.4043(6) 0.4906(4) 19.3(3)
    O(11) 0.7087(8) 0.3507(4) 0.1481(4) 6.8(2)
    O(12) 0.8796(6) 0.4174(4) 0.0582(5) 6.0(2)
    O(13) 0.6033(7) 0.4280(4) -0.0012(5) 5.6(2)
    O(21) 0.8995(6) 0.2986(4) 0.6556(4) 4.0(1)
    O(22) 0.6543(6) 0.3554(5) 0.6759(5) 5.8(2)
    O(23) 0.8843(8) 0.4349(5) 0.7561(5) 7.0(2)
    N(1) 1.0145(6) 0.0177(4) 0.2928(4) 2.6(1)
    N(2) 0.7489(6) 0.1043(4) 0.3354(4) 2.6(1)
    N(3) 0.8023(6) 0.1313(4) 0.5462(4) 2.4(1)
    C(1) 0.8686(8) 0.0363(5) 0.2151(5) 3.1(1)
    C(2) 0.7920(8) 0.1229(6) 0.2431(3) 3.3(1)
    C(3) 0.6985(8) 0.1895(5) 0.3771(5) 3.1(1)
    C(4) 0.6586(8) 0.1645(5) 0.4724(5) 3.0(1)
    C(5) 0.7660(8) 0.0928(5) 0.6373(5) 2.9(1)
    C(6) 0.9121(8) 0.0752(5) 0.7179(5) 2.9(1)
    C(10) 0.7281(8) 0.2662(6) -0.0108(5) 3.3(2)
    C(20) 0.788(1) 0.4507(7) 0.5697(7) 9.0(3)
    H1 0.988 0.019 0.361 6.0
    H2 1.094 0.072 0.290 6.0
    H3 0.879 0.189 0.565 6.0
    H4 0.855 0.078 0.514 6.0
    H11 0.801 -0.016 0.210 6.0
    H12 0.892 0.047 0.154 6.0
    H21 0.862 0.175 0.251 6.0
    H22 0.701 0.137 0.193 6.0
    H31 0.609 0.214 0.332 6.0
    H32 0.778 0.236 0.389 6.0
    H41 0.618 0.219 0.497 6.0
    H42 0.583 0.115 0.461 6.0
    H51 0.712 0.035 0.622 6.0
    H52 0.703 0.137 0.660 6.0
    H61 0.885 0.076 0.779 6.0
    H62 0.984 0.125 0.717 6.0
_cod_database_code 2003678