6-Bromo-2<i>H</i>-3,1-benzoxazine-2,4(1<i>H</i>)-dione at 153K
Lubini, P.; Wouters, J.; Acta Crystallographica Section C 52 (1996) 3108–3110; doi:10.1107/S0108270196008888

data_2005764
_publ_section_title
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 6-Bromo-2<i>H</i>-3,1-benzoxazine-2,4(1<i>H</i>)-dione at 153K
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3108
_journal_page_last               3110
_journal_paper_doi               10.1107/S0108270196008888
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C8 H4 Br N O3'
_chemical_formula_weight         242.03
_chemical_name_systematic
;
 4-Bromo-2H-1,3-Benzoxazine-2,4(1H)-dione
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.904(5)
_cell_length_b                   6.0290(12)
_cell_length_c                   5.1640(10)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     775.4(3)
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Stoe P4'
_diffrn_measurement_method       \q/2\q
_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  0.061
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1514
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.268
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             472
_exptl_crystal_size_max          .65
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .04
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.422
_refine_ls_abs_structure_details 'Flack (1983) parameter = -0.01(3)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.020
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1348
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_restrained_S_obs      1.019
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_obs          0.0559
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1126P)^2^+0.7760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1424
_refine_ls_wR_factor_obs         0.1343
_reflns_number_observed          1223
_reflns_number_total             1348
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1159.cif
_cod_data_source_block           br
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1126P)^2^+0.7760P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1126P)^2^+0.7760P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2005764
_cod_database_fobs_code          2005764