2-({1-[2-(Methylsulfanyl)phenyl]-1<i>H</i>-tetrazol-5-yl}sulfanyl)acetic acid
Mafud, Ana C.; Mascarenhas, Yvonne P.; Nascimento, Alessandro S.; Acta Crystallographica Section E 69 (2013) o759–; doi:10.1107/S160053681300980X

data_2238028
_publ_section_title
;
 2-({1-[2-(Methylsulfanyl)phenyl]-1<i>H</i>-tetrazol-5-yl}sulfanyl)acetic
 acid
;
_journal_coeditor_code           SU2571
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o759
_journal_paper_doi               10.1107/S160053681300980X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C10 H10 N4 O2 S2'
_chemical_formula_moiety         'C10 H10 N4 O2 S2'
_chemical_formula_sum            'C10 H10 N4 O2 S2'
_chemical_formula_weight         282.34
_chemical_name_systematic
;
2-({1-[2-(Methylsulfanyl)phenyl]-1<i>H</i>-tetrazol-5-yl}sulfanyl)acetic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                74.7480(14)
_cell_angle_beta                 79.3090(14)
_cell_angle_gamma                86.286(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1500(3)
_cell_length_b                   8.3770(3)
_cell_length_c                   11.0890(5)
_cell_measurement_reflns_used    2086
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      19.80
_cell_measurement_theta_min      10.36
_cell_volume                     629.58(5)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         Fine-focus
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_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       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15888
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   '(Dwiggins, 1975)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.296
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0968P)^2^+0.1021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.15
_reflns_number_gt                1879
_reflns_number_total             2335
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2571.cif
_cod_data_source_block           I
_cod_original_cell_volume        629.58(4)
_cod_database_code               2238028
_cod_database_fobs_code          2238028