#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003209.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_2003209
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           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
; International Tables for X-ray Crystallography
(1974, Vol. IV, Tables 2.2B and 2.3.1)
;
_cell_angle_alpha                94.90(1)
_cell_angle_beta                 93.27(1)
_cell_angle_gamma                117.59(1)
_cell_formula_units_Z            2
_cell_length_a                   8.582(2)
_cell_length_b                   8.996(2)
_cell_length_c                   15.357(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      12.0
_cell_volume                     1040(1)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5280
_diffrn_reflns_theta_max         28.5
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.23
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     380
_refine_ls_number_reflns         3691
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.3
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          3691
_reflns_number_total             3691
_reflns_observed_criterion       I>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               2003209
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
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 0.25853(13) 0.08060(13) 0.68684(6) 0.039
N(3) 1.0 0.33540(13) 0.18870(13) 0.84249(7) 0.040
N(5) 1.0 0.48220(13) 0.37244(13) 0.73449(7) 0.039
C(2) 1.0 0.19546(17) 0.07206(18) 0.77244(8) 0.042
C(4) 1.0 0.40923(18) 0.36012(17) 0.81789(9) 0.044
C(6) 1.0 0.34826(17) 0.25336(16) 0.66506(9) 0.042
C(7) 1.0 0.32254(15) -0.03352(15) 0.65823(8) 0.039
C(8) 1.0 0.29521(16) -0.09136(16) 0.56773(8) 0.043
C(9) 1.0 0.3415(2) -0.2134(2) 0.5376(1) 0.056
C(10) 1.0 0.41334(2) -0.2798(2) 0.5964(1) 0.063
C(11) 1.0 0.4415(2) -0.2239(1) 0.6844(1) 0.060
C(12) 1.0 0.39686(18) -0.10042(18) 0.71533(10) 0.050
C(13) 1.0 0.28214(17) 0.17356(19) 0.92917(9) 0.047
C(14) 1.0 0.2660(2) 0.0337(2) 0.9695(1) 0.058
C(15) 1.0 0.2264(3) 0.0207(3) 1.0558(1) 0.079
C(16) 1.0 0.1994(3) 0.1428(4) 1.1019(1) 0.087
C(17) 1.0 0.2105(2) 0.2777(3) 1.0638(1) 0.080
C(18) 1.0 0.2527(2) 0.2942(3) 0.9771(1) 0.062
C(19) 1.0 0.65731(15) 0.39246(15) 0.73592(8) 0.038
C(20) 1.0 0.76807(16) 0.49279(15) 0.67727(8) 0.041
C(21) 1.0 0.94431(17) 0.52968(17) 0.68244(10) 0.049
C(22) 1.0 1.01164(18) 0.46722(19) 0.74507(11) 0.056
C(23) 1.0 0.90477(19) 0.36692(20) 0.80178(10) 0.059
C(24) 1.0 0.72819(18) 0.32961(18) 0.79704(9) 0.050
C(25) 1.0 0.1662(2) -0.0947(2) 0.4252(1) 0.064
C(26) 1.0 0.2786(3) -0.2289(3) 0.9538(1) 0.090
C(27) 1.0 0.8090(2) 0.6687(2) 0.5644(1) 0.071
O(1) 1.0 0.21717(13) -0.02354(12) 0.51519(6) 0.052
O(2) 1.0 0.29630(18) -0.08078(16) 0.91908(7) 0.077
O(3) 1.0 0.69286(12) 0.55057(13) 0.61719(7) 0.055
H(2A) 1 .102(2) .108(2) .769(1) .045(4)
H(2B) 1 .1461(18) -.0415(18) .7867(9) .036(3)
H(4A) 1 .4973(18) .4386(17) .8659(9) .034(3)
H(4B) 1 .319(2) .401(2) .810(1) .047(4)
H(6A) 1 .4037(17) .2539(16) .6105(8) .032(3)
H(6B) 1 .258(2) .292(2) .656(1) .043(4)
H(9) 1 .321(2) -.254(2) .477(1) .057(4)
H(10) 1 .440(2) -.365(2) .576(1) .068(5)
H(11) 1 .489(2) -.268(2) .726(1) .057(4)
H(12) 1 .414(2) -.060(2) .775(5) .043(4)
H(15) 1 .216(3) -.075(3) 1.078(1) .096(8)
H(16) 1 .174(3) .13(3) 1.162(2) .117(8)
H(17) 1 .189(3) .362(3) 1.096(1) .085(6)
H(18) 1 .270(2) .395(2) .953(1) .068(6)
H(21) 1 1.020(2) .599(2) .645(1) .054(4)
H(22) 1 1.136(2) .499(2) .749(1) .063(5)
H(23) 1 .950(2) .320(2) .845(1) .056(4)
H(24) 1 .658(2) .263(2) .838(1) .052(4)
H(25A) 1 .100(3) -.042(3) .401(1) .081(6)
H(25B) 1 .092(2) -.217(3) .419(1) .065(5)
H(25C) 1 .26(3) -.068(3) .395(1) .080(6)
H(26A) 1 .160(4) -.294(4) .968(2) .112(8)
H(26B) 1 .355(3) -.194(3) 1.007(2) .089(7)
H(26C) 1 .303(4) -.293(3) .904(2) .117(9)
H(27A) 1 .738(3) .700(2) .531(1) .070(5)
H(27B) 1 .857(3) .608(3) .523(1) .070(5)
H(27C) 1 .905(3) .764(3) .602(1) .090(7)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 13574687
