1,4-Bis(methylsulfanyl)naphthalene
Çelik, Ísmail; Akkurt, Mehmet; Şenocak, Ayşegül; Çakmak, Osman; Torre-Fernández, Laura; García-Granda, Santiago; Acta Crystallographica Section E 65 (2009) o1376–; doi:10.1107/S1600536809018650

data_2222020
_publ_section_title
;
 1,4-Bis(methylsulfanyl)naphthalene
;
_journal_coeditor_code           HB2962
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1376
_journal_paper_doi               10.1107/S1600536809018650
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H12 S2'
_chemical_formula_moiety         'C12 H12 S2'
_chemical_formula_sum            'C12 H12 S2'
_chemical_formula_weight         220.34
_chemical_name_systematic
;
1,4-Bis(methylsulfanyl)naphthalene
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 99.43(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.203(3)
_cell_length_b                   10.246(2)
_cell_length_c                   7.1750(14)
_cell_measurement_reflns_used    40396
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.00
_cell_volume                     1102.5(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997) and SCALEPACK (Otwinowski & Minor,
1997)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'direct methods using SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75140
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5197
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         33.79
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(XABS2; Parkin <i>et al.</i>,  1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         3013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0553P)^2^+0.1466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                2619
_reflns_number_total             3013
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2962.cif
_cod_data_source_block           I
_cod_original_cell_volume        1102.6(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222020
_cod_database_fobs_code          2222020