2-Méthyl-7-phényl-3,5-dithioxo-3,4,5,6-tétrahydro-2<i>H</i>-1,2,4-triazépine
Toledano, P.; Ait Itto, M. Y.; Hasnaoui, A.; Acta Crystallographica Section C 51 (1995) 2066–2068; doi:10.1107/S0108270195001314

data_2003994
_publ_section_title
2-M\'ethyl-7-ph\'enyl-3,5-dithioxo-3,4,5,6-t\'etrahydro-2<i>H</i>-1,2,4-triaz\'epine
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2066
_journal_page_last               2068
_journal_paper_doi               10.1107/S0108270195001314
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C11 H11 N3 S2'
_chemical_formula_weight         249.538
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 101.600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.122(3)
_cell_length_b                   13.321(2)
_cell_length_c                   7.5090(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     2363.6(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0101
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -028
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2338
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .41
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            jaune
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       parall\'el\'epip\`ede
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         .19
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       'secondaire 57(3)'
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   3.73
_refine_ls_hydrogen_treatment
'Positions des atomes H: observ\'ees par Fourier diff\'erence et affin\'ees'
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1552
_refine_ls_R_factor_obs          .0327
_refine_ls_shift/esd_max         .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         .0317
_reflns_number_observed          1552
_reflns_number_total             2079
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            du1107.cif
_cod_data_source_block           du1107a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value ' unit' changed to 'unit' 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:

'_refine_ls_weighting_scheme' value ' unit' changed to 'unit'
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        2363(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003994