#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003210.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_2003210
loop_
_publ_author_name
'Adam, David'
'McCabe, Peter H.'
'Sim, George A.'
'Bouchemma, Ahcene'
_publ_section_title
;
 Conformational Study of 1,3,5-Tris(o-methoxyphenyl)-1,3,5-triazacyclohexane
 and 1,3,5-Tris(p-methoxyphenyl)-1,3,5-triazacyclohexane
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              246
_journal_page_last               249
_journal_paper_doi               10.1107/S0108270194005846
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C24 H27 N3 O3'
_chemical_formula_weight         405.53
_space_group_IT_number           29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_type_scat_source
; International Tables for X-ray Crystallography
(1974, Vol. IV, Tables 2.2B and 2.3.1)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.518(2)
_cell_length_b                   16.427(2)
_cell_length_c                   8.460(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      17.0
_cell_volume                     2157(2)
_computing_data_collection       ' CAD-4 Operations Manual (Enraf-Nonius, 1979)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  XX
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2443
_diffrn_reflns_theta_max         72
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.68
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.11
_refine_diff_density_min         -0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.88
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     379
_refine_ls_number_reflns         2111
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          2111
_reflns_number_total             2275
_reflns_observed_criterion       >2.5\s(I)
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003210
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,1/2+z
1/2+x,-y,z
1/2-x,y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
N(1) 0.0425(6) -0.0025(5) 0.0033(6) 0.0579(7) 0.0100(7) 0.0568(8)
N(3) 0.0464(7) 0.0106(5) 0.0021(6) 0.0584(7) 0.0087(6) 0.0477(7)
N(5) 0.0468(7) 0.0012(6) -0.0100(6) 0.0657(8) 0.0066(7) 0.0546(9)
C(2) 0.0447(8) 0.0056(7) 0.0120(8) 0.0658(10) 0.0118(8) 0.0580(10)
C(4) 0.0495(9) 0.0125(7) -0.0070(8) 0.0693(10) 0.0067(9) 0.0591(11)
C(6) 0.0408(7) -0.0099(7) -0.0084(8) 0.0695(10) 0.0089(10) 0.0688(11)
C(7) 0.0455(7) -0.0024(6) 0.0052(7) 0.0468(7) 0.0097(6) 0.0467(7)
C(8) 0.0503(8) 0.0049(6) 0.0007(7) 0.0509(8) -0.0052(7) 0.0506(9)
C(9) 0.0505(8) 0.0042(7) -0.0032(8) 0.0613(9) -0.0059(7) 0.0491(8)
C(10) 0.0541(8) 0.0107(7) 0.0034(7) 0.0560(8) 0.0028(7) 0.0461(8)
C(11) 0.068(1) 0.004(1) 0.003(1) 0.048(1) -0.003(1) 0.051(1)
C(12) 0.0585(9) -0.0071(7) -0.0025(8) 0.0496(8) 0.0016(7) 0.0537(9)
C(13) 0.0375(7) 0.0066(6) 0.0040(6) 0.0613(8) 0.0107(8) 0.0539(9)
C(14) 0.0471(8) 0.0096(7) -0.0082(8) 0.0633(9) 0.0087(9) 0.0654(11)
C(15) 0.0540(8) 0.0100(7) -0.0070(9) 0.0564(9) 0.0081(9) 0.0774(13)
C(16) 0.0483(8) -0.0025(7) 0.0039(8) 0.0588(9) 0.0045(9) 0.0667(10)
C(17) 0.0559(9) 0.0054(8) -0.0044(8) 0.0715(10) 0.0081(9) 0.0551(10)
C(18) 0.0544(9) 0.0154(8) -0.0028(8) 0.0655(10) 0.0098(8) 0.0572(10)
C(19) 0.0517(8) -0.0005(7) -0.0113(7) 0.0542(8) 0.0067(7) 0.0438(8)
C(20) 0.0625(9) -0.0041(7) -0.0040(8) 0.0544(8) -0.0032(7) 0.0492(8)
C(21) 0.066(1) -0.014(1) -0.003(1) 0.059(1) -0.002(1) 0.056(1)
C(22) 0.068(1) -0.008(1) 0.007(1) 0.061(1) 0.004(1) 0.048(1)
C(23) 0.077(1) -0.007(1) 0.000(1) 0.058(1) -0.003(1) 0.050(1)
C(24) 0.067(1) -0.010(1) -0.009(1) 0.054(1) 0.001(1) 0.051(1)
C(25) 0.058(1) 0.023(1) -0.008(1) 0.094(1) -0.015(1) 0.088(2)
C(26) 0.078(2) -0.002(1) -0.016(2) 0.105(2) -0.029(2) 0.095(2)
C(27) 0.088(2) -0.035(2) 0.029(2) 0.125(3) -0.013(2) 0.090(2)
O(1) 0.0658(8) 0.0280(7) -0.0050(7) 0.0790(8) -0.0133(8) 0.0666(8)
O(2) 0.0760(9) 0.0054(7) -0.0084(8) 0.0684(8) -0.0128(8) 0.0865(11)
O(3) 0.088(1) -0.024(1) 0.030(1) 0.089(1) -0.015(1) 0.079(1)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) 1.0 0.37834(8) 0.14412(8) 0.18294(57) 0.052
N(3) 1.0 0.37743(9) 0.29049(9) 0.22094(27) 0.051
N(5) 1.0 0.35247(9) 0.23412(10) -0.03926(27) 0.056
C(2) 1.0 0.35725(11) 0.20975(11) 0.28969(31) 0.056
C(4) 1.0 0.33129(12) 0.29913(12) 0.07002(30) 0.059
C(6) 1.0 0.33300(11) 0.15532(12) 0.03307(33) 0.060
C(7) 1.0 0.46494(10) 0.11632(9) 0.17650(28) 0.046
C(8) 1.0 0.53060(10) 0.15129(10) 0.26301(28) 0.051
C(9) 1.0 0.61279(11) 0.11674(11) 0.26896(28) 0.054
C(10) 1.0 0.63054(11) 0.04740(10) 0.18310(27) 0.052
C(11) 1.0 0.56629(12) 0.01400(10) 0.08891(29) 0.055
C(12) 1.0 0.48465(11) 0.04713(9) 0.08727(29) 0.054
C(13) 1.0 0.36895(10) 0.35614(11) 0.32827(29) 0.051
C(14) 1.0 0.31741(11) 0.42410(11) 0.29970(30) 0.059
C(15) 1.0 0.31560(12) 0.48872(11) 0.40392(34) 0.063
C(16) 1.0 0.36425(10) 0.48801(11) 0.54013(33) 0.058
C(17) 1.0 0.41455(11) 0.42071(12) 0.57181(29) 0.061
C(18) 1.0 0.41683(11) 0.35632(11) 0.46778(30) 0.059
C(19) 1.0 0.43304(11) 0.23880(10) -0.11865(28) 0.050
C(20) 1.0 0.49467(12) 0.29799(10) -0.08891(30) 0.055
C(21) 1.0 0.57075(12) 0.30122(11) -0.17439(30) 0.060
C(22) 1.0 0.58791(13) 0.24402(11) -0.28879(30) 0.059
C(23) 1.0 0.52757(14) 0.18338(11) -0.31730(31) 0.062
C(24) 1.0 0.45133(12) 0.18177(10) -0.23615(30) 0.057
C(28) 1.0 0.77506(14) 0.04029(19) 0.27524(43) 0.080
C(29) 1.0 0.4121(2) 0.5599(2) 0.7682(5) 0.093
C(30) 1.0 0.7259(2) 0.2984(3) -0.3510(5) 0.101
O(25) 1.0 0.70746(9) 0.00669(9) 0.18324(27) 0.070
O(26) 1.0 0.35723(10) 0.55512(9) 0.63516(29) 0.077
O(27) 1.0 0.66127(12) 0.24058(10) -0.38103(31) 0.085
H(2A) 1 .3906(15) .1985(12) .3901(31) .064(6)
H(2B) 1 .2900(13) .2087(11) .3052(28) .062(6)
H(4A) 1 .3464(12) .3540(13) .0227(29) .059(5)
H(4B) 1 .2688(15) .2950(11) .0913(32) .070(6)
H(6A) 1 .2713(14) .1535(11) .0568(31) .075(7)
H(6B) 1 .3463(13) .1093(13) -.0452(31) .062(6)
H(8) 1 .5205(15) .2008(13) .3119(30) .068(6)
H(9) 1 .6542(13) .1427(12) .3316(30) .063(6)
H(11) 1 .5816(12) -.0342(12) .0320(29) .058(5)
H(12) 1 .4379(12) .0217(11) .0233(30) .059(5)
H(14) 1 .2846(13) .4257(12) .2060(33) .072(6)
H(15) 1 .2781(13) .5368(11) .3838(31) .068(6)
H(17) 1 .4506(18) .4201(16) .6650(43) .099(9)
H(18) 1 .4525(15) .3078(14) .4941(32) .067(6)
H(20) 1 .4861(13) .3360(13) -.0125(31) .064(6)
H(21) 1 .6123(15) .3406(13) -.1486(32) .074(7)
H(23) 1 .5449(14) .1375(14) -.3965(36) .074(6)
H(24) 1 .4099(14) .1373(14) -.2572(33) .068(6)
H(28A) 1 .823(2) .002(2) .271(4) .102(9)
H(28B) 1 .754(2) .044(1) .388(5) .102(9)
H(28C) 1 .7864(17) .0911(17) .2435(45) .10(1)
H(29A) 1 .392(2) .511(2) .843(6) .13(1)
H(29B) 1 .470(2) .553(1) .746(4) .092(8)
H(29C) 1 .4092(19) .6131(19) .8248(45) .11(1)
H(30A) 1 .773(3) .283(2) -.420(6) .14(1)
H(30B) 1 .748(2) .290(2) -.250(5) .09(1)
H(30C) 1 .705(2) .348(2) -.371(6) .14(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 11058579