2-Methyl-2<i>H</i>-1,2-benzisoselenazol-3-one
Piatek, M.; Oleksyn, B.; Sliwinski, J.; Acta Crystallographica Section C 51 (1995) 298–301; doi:10.1107/S0108270193012983

data_2010470
_publ_section_title
;
 2-Methyl-2<i>H</i>-1,2-benzisoselenazol-3-one
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              298
_journal_page_last               301
_journal_paper_doi               10.1107/S0108270193012983
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C8 H7 N O Se'
_chemical_formula_weight         212.04
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           SHELX76
_cell_angle_alpha                90.
_cell_angle_beta                 107.28(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.118(2)
_cell_length_b                   6.167(3)
_cell_length_c                   12.296(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      65
_cell_measurement_theta_min      8
_cell_volume                     805.0(4)
_diffrn_measurement_device       'Kuma KM-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3494
_diffrn_reflns_theta_max         82
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.447
_exptl_absorpt_correction_T_max  0.6458
_exptl_absorpt_correction_T_min  0.4833
_exptl_absorpt_correction_type   'Numerical (SHELXS86)'
_exptl_crystal_colour            'Slightly yellowish'
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      1.6320(10)
_exptl_crystal_description       'Prisms {110}, {100}'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.204
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     129
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.37702[\s^2^(F~o~) + 0.003416(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1687
_reflns_number_total             1711
_reflns_observed_criterion       |F~o~|>=2\s(F~o~)
_cod_data_source_file            ka1040.cif
_cod_data_source_block           ka1040_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1.37702[\s^2^(F~o~) +
0.003416(F~o~)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.37702[\s^2^(F~o~) + 0.003416(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        804.95(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C8 H7 N1 O1 Se1'
_cod_database_code               2010470