Topochemically controlled solid-state methyl rearrangement in thiocyanurates
Greenberg, Mark; Shteiman, Vitaly; Kaftory, Menahem; Acta Crystallographica Section B 57 (2001) 428–434; doi:10.1107/S0108768101005171

data_2103640
_publ_section_title
;
 Topochemically controlled solid-state methyl rearrangement in
 thiocyanurates
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              428
_journal_page_last               434
_journal_paper_doi               10.1107/S0108768101005171
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C6 H9 N3 O S2'
_chemical_formula_sum            'C6 H9 N3 O S2'
_chemical_formula_weight         203.28
_chemical_name_common            13
_chemical_name_systematic
;
 1-Methyl-6-methoxy-4-methlthio-1,3,5-triazine-2(1H)-thione
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7771(8)
_cell_length_b                   7.9991(7)
_cell_length_c                   14.9762(16)
_cell_measurement_reflns_used    2592
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.36
_cell_measurement_theta_min      3.94
_cell_volume                     928.63(16)
_computing_cell_refinement       'SAINT V.4.050 (Siemens, 1995)'
_computing_data_collection       'SMART V.4.209 (Siemens, 1995)'
_computing_data_reduction        'SAINT V.4.050 (Siemens, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full .751
_diffrn_measured_fraction_theta_max .751
_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  .0254
_diffrn_reflns_av_sigmaI/netI    .0270
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10006
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         3.63
_diffrn_standards_decay_%        'Not applicable'
_diffrn_standards_interval_time  -
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .530
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         .638
_refine_diff_density_min         -.231
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -.12(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3203
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          .0614
_refine_ls_R_factor_gt           .0500
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0803P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1196
_reflns_number_gt                2629
_reflns_number_total             3203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av0037.cif
_cod_data_source_block           11
_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.

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 '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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2103640
_cod_database_fobs_code          2103640