#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/11/2001163.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_2001163
loop_
_publ_author_name
'Izumi, M.'
'Ichikawa, K.'
'Suzuki, M.'
'Tanaka, I.'
_publ_section_title
;
 Structure of bis(triethylammonium) phenylphosphonatosulfate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2119
_journal_page_last               2121
_journal_paper_doi               10.1107/S0108270193004688
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '[N H(C2 H5)3]2[C6 H5 O7 P S]'
_chemical_formula_sum            'C18 H37 N2 O7 P S'
_chemical_formula_weight         456.53
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                103.91(6)
_cell_angle_beta                 90.65(7)
_cell_angle_gamma                99.98(5)
_cell_formula_units_Z            2
_cell_length_a                   14.251(7)
_cell_length_b                   10.062(9)
_cell_length_c                   8.691(9)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    293
_cell_volume                     1189.5(18)
_diffrn_measurement_device       'MAC science DIP100'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9378
_diffrn_reflns_theta_max         25.3
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.76
_refine_ls_goodness_of_fit_obs   2.0188
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4075
_refine_ls_R_factor_obs          0.0831
_refine_ls_shift/esd_max         0.022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0831
_reflns_number_observed          4075
_reflns_number_total             4347
_reflns_observed_criterion       '[I>0]'
_cod_data_source_file            oh1022.cif
_cod_data_source_block           oh1022_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1190.1
_cod_database_code               2001163
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S(1) .23650(10) .1832(2) .0886(3)
P(1) .21770(10) .4489(2) .2926(2)
O(1) .2222(3) .5906(5) .2355(6)
O(2) .3065(4) .4520(5) .3846(6)
O(3) .1241(4) .4298(5) .3650(6)
O(4) .2113(3) .3401(5) .1200(6)
O(5) .1903(5) .1184(6) -.0642(7)
O(6) .1937(6) .1272(7) .2126(8)
O(7) .3380(4) .2039(7) .0904(11)
N(1) .3599(5) .2792(7) .5555(8)
N(2) -.0389(4) .2563(6) .2484(8)
C(1) .2992(5) .6586(7) .1693(8)
C(2) .2990(6) .7968(8) .1769(10)
C(3) .3718(7) .8704(8) .1104(11)
C(4) .4434(6) .8075(8) .0364(10)
C(5) .4416(6) .6688(8) .0289(10)
C(6) .3703(5) .5921(7) .0943(9)
C(7) .4669(6) .3202(9) .5606(11)
C(8) .5100(7) .2733(11) .4006(14)
C(9) .3266(7) .1243(9) .5045(11)
C(10) .3600(9) .0457(11) .6145(15)
C(11) .3222(8) .3459(10) .7108(11)
C(12) .2149(9) .3285(14) .7079(14)
C(13) -.0388(6) .1949(10) .0723(11)
C(14) -.0225(8) .3015(13) -.0257(13)
C(15) -.0483(7) .1422(10) .3359(12)
C(16) -.0467(10) .1951(14) .5124(14)
C(17) -.1098(6) .3507(9) .2908(12)
C(18) -.2122(7) .2801(13) .2581(16)
H(1) .2423 .8474 .2351
H(2) .3725 .9794 .1160
H(3) .5007 .8666 -.0160
H(4) .4979 .6183 -.0304
H(5) .3693 .4824 .0872
H(6) .4979 .2748 .6462
H(7) .4865 .4328 .6016
H(8) .5730 .3468 .3886
H(9) .4579 .2659 .3042
H(10) .5288 .1715 .3874
H(11) .3536 .0940 .3874
H(12) .2490 .1024 .5140
H(13) .3828 -.0458 .5425
H(14) .4179 .1077 .6965
H(15) .2996 .0121 .6789
H(16) .3520 .4574 .7433
H(17) .3460 .3016 .8037
H(18) .1970 .4314 .7458
H(19) .1822 .2762 .5917
H(20) .1906 .2700 .7936
H(21) .0168 .1320 .0499
H(22) -.1090 .1333 .0369
H(23) -.0490 .3951 .0358
H(24) -.0601 .2617 -.1410
H(25) .0526 .3304 -.0425
H(26) -.1140 .0692 .2953
H(27) .0108 .0859 .3078
H(28) -.1066 .2498 .5434
H(29) .0194 .2676 .5546
H(30) -.0520 .1104 .5687
H(31) -.0960 .4310 .2242
H(32) -.0990 .4023 .4159
H(33) -.2595 .3468 .3172
H(34) -.2240 .1842 .2963
H(35) -.2308 .2533 .1299
H(36) .3300 .3194 .4638
H(37) .0295 .3244 .2874
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) P(1) O(2) 110.9(3) yes
O(1) P(1) O(3) 104.2(3) yes
O(1) P(1) O(4) 98.9(3) yes
O(2) P(1) O(3) 120.3(3) yes
O(2) P(1) O(4) 111.1(3) yes
O(3) P(1) O(4) 109.2(3) yes
O(4) S(1) O(5) 101.6(4) yes
O(4) S(1) O(6) 105.1(4) yes
O(4) S(1) O(7) 104.7(4) yes
O(5) S(1) O(6) 113.4(5) yes
O(5) S(1) O(7) 114.1(5) yes
O(6) S(1) O(7) 115.9(5) yes
P(1) O(2) H(36) 125.0(4) yes
P(1) O(3) H(37) 126.9(5) yes
P(1) O(4) S(1) 124.7(3) yes
H(36) N(1) C(7) 108.0(8) yes
H(36) N(1) C(9) 104.8(8) yes
H(36) N(1) C(11) 107.3(8) yes
C(7) N(1) C(9) 112.7(7) yes
C(7) N(1) C(11) 110.3(7) yes
C(9) N(1) C(11) 113.4(7) yes
H(37) N(2) C(13) 108.4(8) yes
H(37) N(2) C(15) 107.2(8) yes
H(37) N(2) C(17) 103.9(8) yes
C(13) N(2) C(15) 110.0(7) yes
C(13) N(2) C(17) 112.9(7) yes
C(15) N(2) C(17) 114.0(7) yes
N(1) H(36) O(2) 153.0(9) yes
N(2) H(37) O(3) 172.9(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P(1) O(1) 1.610(6) yes
P(1) O(2) 1.480(6) yes
P(1) O(3) 1.484(6) yes
P(1) O(4) 1.622(5) yes
S(1) O(4) 1.640(5) yes
S(1) O(5) 1.428(7) yes
S(1) O(6) 1.427(9) yes
S(1) O(7) 1.424(10) yes
N(1) C(7) 1.507(12) yes
N(1) C(9) 1.503(12) yes
N(1) C(11) 1.506(13) yes
N(1) O(2) 2.736(9) yes
N(1) H(36) 1.090(12) yes
N(2) C(13) 1.507(12) yes
N(2) C(15) 1.512(12) yes
N(2) C(17) 1.494(12) yes
N(2) O(3) 2.676(9) yes
N(2) H(37) 1.089(12) yes
O(2) H(36) 1.720(11) yes
O(3) H(37) 1.592(11) yes
