2,6-Dibromo-4-nitroaniline
Bryant, Richard; James, Siân C.; Norman, Nicholas C.; Orpen, A. Guy; Acta Crystallographica Section C 54 (1998) 1113–1115; doi:10.1107/S0108270198001814

data_2007530
_publ_section_title
;
 2,6-Dibromo-4-nitroaniline
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1113
_journal_page_last               1115
_journal_paper_doi               10.1107/S0108270198001814
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C6 H4 Br2 N2 O2'
_chemical_formula_sum            'C6 H4 Br2 N2 O2'
_chemical_formula_weight         295.918
_chemical_name_common            2,6-dibromo-4-nitroaniline
_chemical_name_systematic
;
2,6-dibromo-4-nitroaniline
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.9610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.2308(3)
_cell_length_b                   14.2071(9)
_cell_length_c                   7.0308(5)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     413.43(5)
_computing_cell_refinement       'SAINT (Siemens, 1995a)'
_computing_data_collection       'SMART (Siemens, 1995a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1995b)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 60
_diffrn_measured_fraction_theta_max 99.1
_diffrn_measurement_device       'Siemens CCD area-detector'
_diffrn_measurement_method       '\w rotation with narrow frame'
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2673
_diffrn_reflns_theta_full        46.51
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    9.760
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.247
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.3771
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.097_(0.9\%A_from_Br1)
_refine_diff_density_min         -1.474_(1.34\%A_from_Br1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.994
_refine_ls_goodness_of_fit_obs   1.145
_refine_ls_hydrogen_treatment    'H atoms: see texxt below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_obs          .0588
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0924P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1477
_refine_ls_wR_factor_obs         .1459
_reflns_number_observed          739
_reflns_number_total             989
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1207.cif
_cod_data_source_block           ha1207
_cod_depositor_comments
;
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^)+(0.0924P)^2^] 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^)+(0.0924P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     '-P 2y1'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2007530