Irreversible single-crystal to polycrystal and reversible single-crystal to single-crystal phase transformations in cyanurates
Kaftory, Menahem; Botoshansky, Mark; Kapon, Moshe; Shteiman, Vitaly; Acta Crystallographica Section B 57 (2001) 791–799; doi:10.1107/S0108768101014987

data_2103744
_publ_section_title
;
 Irreversible single-crystal to polycrystal and reversible
 single-crystal to single-crystal phase transformations in cyanurates
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              791
_journal_page_last               799
_journal_paper_doi               10.1107/S0108768101014987
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C6 H9 N3 O3'
_chemical_formula_sum            'C6 H9 N3 O3'
_chemical_formula_weight         171.16
_chemical_name_common            'OON (methoxy cyanurate)'
_chemical_name_systematic
;
 4,6-Dimethoxy-3-methyl-dihydro-triazine-2-one
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4810(10)
_cell_length_b                   6.7800(10)
_cell_length_c                   14.284(2)
_cell_measurement_reflns_used    1789
_cell_measurement_temperature    359(2)
_cell_measurement_theta_max      21.8
_cell_measurement_theta_min      3.7
_cell_volume                     821.35(19)
_computing_cell_refinement       'SAINT V.4.209 (Siemens, 1995)'
_computing_data_collection       'SMART V.4.209 (Siemens, 1995)'
_computing_data_reduction        'SAINT V.4.209 (Siemens, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      359(2)
_diffrn_measured_fraction_theta_full .747
_diffrn_measured_fraction_theta_max .747
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0295
_diffrn_reflns_av_sigmaI/netI    .0179
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8424
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         3.73
_diffrn_standards_decay_%        'Not applicable'
_diffrn_standards_interval_time  -
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         .245
_refine_diff_density_min         -.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          .0755
_refine_ls_R_factor_gt           .0560
_refine_ls_shift/su_max          .023
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1167P)^2^+0.0022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1664
_reflns_number_gt                559
_reflns_number_total             820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av0042.cif
_cod_data_source_block           HTP(359K)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        821.2(2)
_cod_database_code               2103744