Crystal structure of 4-methylsulfanyl-2-(2<i>H</i>-tetrazol-2-yl)pyrimidine
Thomann, Andreas; Huch, Volker; Hartmann, Rolf W.; Acta Crystallographica Section E 71 (2015) o1051–o1052; doi:10.1107/S2056989015023634

data_2241516
_publ_section_title
;
 Crystal structure of
 4-methylsulfanyl-2-(2<i>H</i>-tetrazol-2-yl)pyrimidine
;
_journal_coeditor_code           SU5253
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1051
_journal_page_last               o1052
_journal_paper_doi               10.1107/S2056989015023634
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C6 H6 N6 S'
_chemical_formula_moiety         'C6 H6 N6 S'
_chemical_formula_sum            'C6 H6 N6 S'
_chemical_formula_weight         194.23
_chemical_name_systematic
;
4-Methylsulfanyl-2-(2<i>H</i>-tetrazol-2-yl)pyrimidine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                91.407(7)
_cell_angle_beta                 95.864(7)
_cell_angle_gamma                102.695(8)
_cell_formula_units_Z            4
_cell_length_a                   6.3001(17)
_cell_length_b                   7.393(2)
_cell_length_c                   18.159(5)
_cell_measurement_reflns_used    728
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      24.30
_cell_measurement_theta_min      3.64
_cell_volume                     819.8(4)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15501
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.582
_diffrn_reflns_theta_min         2.257
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.7159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.2718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                3596
_reflns_number_total             4581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5253sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        819.9(4)
_cod_database_code               2241516
_cod_database_fobs_code          2241516
_shelx_estimated_absorpt_t_min   0.925
_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              60696
_shelx_res_checksum              4600
_shelxl_version_number           2014/6