#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/17/2001747.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_2001747
loop_
_publ_author_name
'Koh, L. L.'
'Xu, Y.'
'Gan, L. M.'
'Chew, C. H.'
'Lee, K. C.'
_publ_section_title
;
 Structures of tetradecyltrimethylammonium salicylate monohydrate (1)
 and hexadecyltrimethylammonium salicylate monohydrate (2)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1032
_journal_page_last               1035
_journal_paper_doi               10.1107/S0108270192012988
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C17 H38 N1 +,C7 H5 O3 -,H2 O1'
_chemical_formula_sum            'C24 H45 N O4'
_chemical_formula_weight         411.6
_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                86.25(2)
_cell_angle_beta                 88.85(2)
_cell_angle_gamma                88.62(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0590(10)
_cell_length_b                   7.436(2)
_cell_length_c                   24.572(7)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.6
_cell_measurement_theta_min      3.0
_cell_volume                     1286.4(5)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3707
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-1.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.12
_refine_ls_goodness_of_fit_obs   0.77
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     263
_refine_ls_number_reflns         1696
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(F)+0.0044F²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          1696
_reflns_number_total             3378
_reflns_observed_criterion       I>2.0\s(I)
_cod_data_source_file            hl1018.cif
_cod_data_source_block           hl1018_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F)+0.0044F^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
[\s^2^(F)+0.0044F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1284.6(5)
_cod_original_formula_sum        'C24 H45 N1 O4'
_cod_database_code               2001747
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
_atom_site_U_iso_or_equiv
N(1) .2900(3) .3334(3) .08280(10) .0560(10)
C(1N) .2855(5) .3451(5) .02170(10) .083(2)
C(2N) .4008(4) .4829(5) .10050(10) .0740(10)
C(3N) .3874(5) .1571(5) .1015(2) .0800(10)
C(1) .0893(4) .3476(4) .10430(10) .0570(10)
C(2) .0608(4) .3271(4) .16520(10) .0590(10)
C(3) -.1492(4) .3307(4) .17900(10) .0590(10)
C(4) -.1973(4) .3103(4) .23920(10) .0640(10)
C(5) -.4085(4) .3104(5) .25080(10) .0690(10)
C(6) -.4656(5) .2939(5) .31050(10) .0790(10)
C(7) -.6785(5) .2899(5) .32040(10) .0790(10)
C(8) -.7389(5) .2806(6) .3795(2) .102(2)
C(9) -.9471(5) .2713(6) .39130(10) .092(2)
C(10) -1.0049(6) .2661(7) .4505(2) .113(2)
C(11) -1.2053(6) .2508(7) .4645(2) .109(2)
C(12) -1.2654(7) .2469(7) .5233(2) .114(2)
C(13) -1.4640(8) .2348(9) .5372(2) .156(3)
C(14) -1.5229(10) .2304(8) .5956(2) .172(3)
C(21) 1.0721(5) .1774(4) -.17670(10) .0570(10)
C(22) 1.2412(5) .1835(4) -.2071(2) .0680(10)
C(23) 1.2370(7) .1971(5) -.2631(2) .091(2)
C(24) 1.0681(9) .2062(5) -.2894(2) .102(2)
C(25) .9010(7) .2008(5) -.2603(2) .094(2)
C(26) .9022(5) .1861(4) -.2045(2) .072(2)
C(27) 1.0734(6) .1590(4) -.11560(10) .0690(10)
O(1) 1.4100(3) .1760(3) -.18160(10) .0930(10)
O(2) 1.2330(4) .1435(4) -.09310(10) .0970(10)
O(3) .9185(4) .1590(3) -.09050(10) .0970(10)
O(4) .7824(3) .1733(3) .01500(10) .0880(10)
H(1NA) .4114 .3358 .0063 ?
H(1NB) .2138 .2497 .0098 ?
H(1NC) .2246 .4596 .0100 ?
H(2NA) .4085 .4745 .1395 ?
H(2NB) .5265 .4766 .0848 ?
H(2NC) .3365 .5956 .0886 ?
H(3NA) .3939 .1478 .1406 ?
H(3NB) .3164 .0612 .0896 ?
H(3NC) .5135 .1484 .0861 ?
H(1A) .0340 .4636 .0918 ?
H(1B) .0199 .2573 .0885 ?
H(2A) .1177 .4235 .1819 ?
H(2B) .1203 .2143 .1790 ?
H(3A) -.2043 .2361 .1610 ?
H(3B) -.2064 .4441 .1649 ?
H(4A) -.1452 .4062 .2574 ?
H(4B) -.1396 .1976 .2537 ?
H(5A) -.4591 .2125 .2332 ?
H(5B) -.4657 .4214 .2349 ?
H(6A) -.4219 .3953 .3279 ?
H(6B) -.4039 .1858 .3269 ?
H(7A) -.7210 .1846 .3048 ?
H(7B) -.7403 .3946 .3020 ?
H(8A) -.6981 .3871 .3948 ?
H(8B) -.6739 .1776 .3978 ?
H(9A) -.9884 .1649 .3760 ?
H(9B) -1.0125 .3746 .3733 ?
H(10A) -.9641 .3732 .4655 ?
H(10B) -.9371 .1639 .4684 ?
H(11A) -1.2452 .1421 .4502 ?
H(11B) -1.2730 .3512 .4457 ?
H(12A) -1.2271 .3564 .5373 ?
H(12B) -1.1958 .1477 .5421 ?
H(13A0 -1.5016 .1253 .5230 ?
H(13B) -1.5330 .3338 .5181 ?
H(14A) -1.6573 .2196 .5999 ?
H(14B) -1.4570 .1300 .6150 ?
H(14C) -1.4887 .3408 .6100 ?
H(23A) 1.3533 .2013 -.2839 ?
H(24A) 1.0666 .2158 -.3286 ?
H(25A) .7831 .2085 -.2794 ?
H(26A) .7851 .1817 -.1840 ?
H(O1) 1.3709 .1653 -.1341 ?
H(O4A) .8518 .1640 -.0197 ?
H(O4B) .7951 .0567 .0325 ?
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
C(1N) N(1) C(2N) 108.5(2) yes
C(2N) N(1) C(3N) 109.1(2) yes
C(2N) N(1) C(1) 111.3(2) yes
N(1) C(1) C(2) 117.1(2) yes
C(2) C(3) C(4) 115.0(2) yes
C(4) C(5) C(6) 115.3(3) yes
C(6) C(7) C(8) 114.7(3) yes
C(8) C(9) C(10) 115.7(3) yes
C(10) C(11) C(12) 118.7(4) yes
C(12) C(13) C(14) 118.7(5) yes
C(22) C(21) C(27) 121.1(3) yes
C(21) C(22) C(23) 120.2(4) yes
C(23) C(22) O(1) 119.7(4) yes
C(23) C(24) C(25) 120.3(4) yes
C(21) C(26) C(25) 120.7(4) yes
C(21) C(27) O(3) 118.4(3) yes
C(1N) N(1) C(3N) 108.5(3) yes
C(1N) N(1) C(1) 108.4(2) yes
C(3N) N(1) C(1) 111.0(2) yes
C(1) C(2) C(3) 109.7(2) yes
C(3) C(4) C(5) 112.9(2) yes
C(5) C(6) C(7) 113.7(3) yes
C(7) C(8) C(9) 116.6(3) yes
C(9) C(10) C(11) 118.1(3) yes
C(11) C(12) C(13) 118.9(4) yes
C(22) C(21) C(26) 118.2(3) yes
C(26) C(21) C(27) 120.6(3) yes
C(21) C(22) O(1) 120.2(3) yes
C(22) C(23) C(24) 120.4(4) yes
C(24) C(25) C(26) 120.2(4) yes
C(21) C(27) O(2) 117.2(3) yes
O(2) C(27) O(3) 124.4(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(1N) 1.499(4) yes
N(1) C(3N) 1.494(4) yes
C(1) C(2) 1.507(4) yes
C(3) C(4) 1.511(4) yes
C(5) C(6) 1.514(4) yes
C(7) C(8) 1.504(5) yes
C(9) C(10) 1.501(5) yes
C(11) C(12) 1.497(6) yes
C(13) C(14) 1.484(7) yes
C(21) C(26) 1.389(5) yes
C(22) C(23) 1.372(6) yes
C(23) C(24) 1.364(7) yes
C(25) C(26) 1.369(6) yes
C(27) O(3) 1.245(5) yes
N(1) C(2N) 1.488(4) yes
N(1) C(1) 1.502(4) yes
C(2) C(3) 1.513(4) yes
C(4) C(5) 1.512(4) yes
C(6) C(7) 1.519(5) yes
C(8) C(9) 1.497(5) yes
C(10) C(11) 1.458(6) yes
C(12) C(13) 1.443(7) yes
C(21) C(22) 1.397(5) yes
C(21) C(27) 1.498(5) yes
C(22) O(1) 1.354(5) yes
C(24) C(25) 1.368(7) yes
C(27) O(2) 1.260(5) yes
