2,4,4-Trimethyl-2<i>H</i>-1,2-benzoselenazin-3(4<i>H</i>)-one
Dupont, L.; Jacquemin, P.; Acta Crystallographica Section C 50 (1994) 1801–1802; doi:10.1107/S0108270194001691

data_2010222
_publ_section_title
;
 2,4,4-Trimethyl-2<i>H</i>-1,2-benzoselenazin-3(4<i>H</i>)-one
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1801
_journal_page_last               1802
_journal_paper_doi               10.1107/S0108270194001691
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C11 H13 N1 O1 Se1'
_chemical_formula_sum            'C11 H13 N O Se'
_chemical_formula_weight         254.19
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 105.57(11)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.4100(10)
_cell_length_b                   13.7620(10)
_cell_length_c                   9.5300(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290
_cell_measurement_theta_max      42.1
_cell_measurement_theta_min      37.5
_cell_volume                     1062.5(6)
_diffrn_measurement_device       Siemens
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1504
_diffrn_reflns_theta_max         55.0
_diffrn_standards_decay_%        4-8??
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.07
_exptl_absorpt_correction_T_max  0.37
_exptl_absorpt_correction_T_min  0.14
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.5
_refine_diff_density_min         -0.5
_refine_ls_goodness_of_fit_obs   0.63
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1162
_refine_ls_R_factor_obs          0.075
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.02557F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.070
_reflns_number_observed          1162
_reflns_number_total             1334
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            pa1088.cif
_cod_data_source_block           pa1088_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) +
0.02557F~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/[\s^2^(F~o~) + 0.02557F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1062.50(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C11 H13 N1 O1 Se1'
_cod_database_code               2010222