<i>trans</i>-3-(<i>p</i>-Chlorophenylthio)-1,4,6-trimethylpiperazine-2,5-dione
Chai, C. L. L.; Hockless, D. C. R.; Acta Crystallographica Section C 51 (1995) 2579–2581; doi:10.1107/S0108270195007219

data_2004315
_publ_section_title
<i>trans</i>-3-(<i>p</i>-Chlorophenylthio)-1,4,6-trimethylpiperazine-2,5-dione
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2579
_journal_page_last               2581
_journal_paper_doi               10.1107/S0108270195007219
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C13 H15 Cl N2 O2 S'
_chemical_formula_sum            'C13 H15 Cl N2 O2 S'
_chemical_formula_weight         298.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 103.370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5500(10)
_cell_length_b                   9.071(2)
_cell_length_c                   15.146(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213
_cell_measurement_theta_max      49.8
_cell_measurement_theta_min      48.4
_cell_volume                     1410.2(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      213
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  'equatorial graphite'
_diffrn_radiation_source         'Rigaku RU200B rotating Cu anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         60.07
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0.51
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.785
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type
'empirical, \y scan (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.280
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.009F~o~^2^)^2^]
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          1871
_reflns_number_total             2251
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pt1026.cif
_cod_data_source_block           C_Chais_piperazine_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.009F~o~^2^)^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.009F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1410.2(3)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2004315