Dimethyl selenoxide
Filatov, Alexander S.; Block, Eric; Petrukhina, Marina A.; Acta Crystallographica Section C 61 (2005) o596–o598; doi:10.1107/S0108270105027587

data_2015142
_publ_section_title
;
 Dimethyl selenoxide
;
_journal_coeditor_code           FR1528
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o596
_journal_page_last               o598
_journal_paper_doi               10.1107/S0108270105027587
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C2 H6 O Se'
_chemical_formula_moiety         'C2 H6 O Se'
_chemical_formula_sum            'C2 H6 O Se'
_chemical_formula_weight         125.03
_chemical_name_systematic
;
dimethyl selenoxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.850(2)
_cell_angle_beta                 90.177(2)
_cell_angle_gamma                94.213(2)
_cell_formula_units_Z            2
_cell_length_a                   4.9794(7)
_cell_length_b                   6.1470(9)
_cell_length_c                   6.8905(10)
_cell_measurement_reflns_used    1564
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      3.09
_cell_volume                     201.24(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       6
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_diffrn_reflns_limit_k_min       -7
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_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1735
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    9.113
_exptl_absorpt_correction_T_max  0.6322
_exptl_absorpt_correction_T_min  0.1819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_description       plate
_exptl_crystal_F_000             120
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.521
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.03P)^2^+0.026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0449
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_reflns_threshold_expression     I>2\s(I)
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