Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives
Tremayne, Maryjane; Kariuki, Benson M.; Chong, Samantha Y.; Seaton, Colin C.; Acta Crystallographica, Section B 62 (2006) 864–874; doi:10.1107/S0108768106020921

data_2100577
_publ_section_title
;
Molecular versus crystal symmetry in tri-substituted triazine, benzene
and isocyanurate derivatives
;
_journal_coeditor_code           BM5031
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              864
_journal_page_last               874
_journal_paper_doi               10.1107/S0108768106020921
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C9 H15 N3 O6'
_chemical_formula_sum            'C9 H15 N3 O6'
_chemical_formula_weight         261.24
_chemical_name_common            '1,3,5-tris(2-hydroxyethyl)cyanuric acid'
_chemical_name_systematic
;
1,3,5-tris(2-hydroxyethyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 21/n'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.222(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.4105(3)
_cell_length_b                   13.1294(5)
_cell_length_c                   8.6735(3)
_cell_measurement_temperature    293
_cell_volume                     1173.34(7)
_computing_structure_refinement  'GSAS (Larson et al. 1994)'
_computing_structure_solution    'POSSUM (Tremayne, Seaton 2002)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Bruker AXS D5000'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    1.078
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.47890(10)
_exptl_crystal_description       powder
_exptl_crystal_F_000             552
_refine_ls_goodness_of_fit_all   1.475
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     105
_refine_ls_number_restraints     89
_refine_ls_shift/su_max          0.0
_cod_data_source_file            bm5031.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (33
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (57 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2100577