2-(2-Chlorophenylamino)-4-methylsulfanyl-1,3,5-triazine
Chen, Wei-Qiang; Weng, Lin-Hong; Jin, Gui-Yu; Acta Crystallographica Section E 57 (2001) o91–o93; doi:10.1107/S1600536800020237

data_2200058
_publ_section_title
;
 2-(2-Chlorophenylamino)-4-methylsulfanyl-1,3,5-triazine
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o91
_journal_page_last               o93
_journal_paper_doi               10.1107/S1600536800020237
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C10 H9 Cl N4 S'
_chemical_formula_moiety         'C10 H9 Cl N4 S'
_chemical_formula_sum            'C10 H9 Cl N4 S'
_chemical_formula_weight         252.72
_chemical_name_systematic
;
4-methylthio-N-(2-chlorophenyl)triazine-2-amine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.962(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.492(2)
_cell_length_b                   7.797(2)
_cell_length_c                   19.877(5)
_cell_measurement_reflns_used    4658
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.06
_cell_volume                     1156.8(5)
_computing_cell_refinement       'SMART1000 Software'
_computing_data_collection       'SMART1000 Software (Bruker, 1998)'
_computing_data_reduction        'SAINT in SMART1000 Software'
_computing_molecular_graphics    'XP in SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measurement_device       'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4658
_diffrn_reflns_theta_max         25.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    .487
_exptl_absorpt_correction_T_max  .909
_exptl_absorpt_correction_T_min  .868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .20
_refine_diff_density_min         -.22
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2037
_refine_ls_R_factor_gt           .031
_refine_ls_shift/su_max          .007
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.2627P] P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .096
_reflns_number_gt                1730
_reflns_number_total             2037
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6016.cif
_cod_data_source_block           I
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200058
_cod_database_fobs_code          2200058