Conformational Study of 1,3,5-Tris(o-methoxyphenyl)-1,3,5-triazacyclohexane and 1,3,5-Tris(p-methoxyphenyl)-1,3,5-triazacyclohexane
Adam, David; McCabe, Peter H.; Sim, George A.; Bouchemma, Ahcene; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 246–249; doi:10.1107/S0108270194005846

data_2003209
_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       \w-2\q
_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/[\s^2^(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