1-Bromo-2,4-dinitrobenzene
Kruszynski, Rafal; Czestkowski, Wojciech; Acta Crystallographica Section E 58 (2002) o481–o483; doi:10.1107/S1600536802005718

data_2201032
_publ_section_title
;
 1-Bromo-2,4-dinitrobenzene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o481
_journal_page_last               o483
_journal_paper_doi               10.1107/S1600536802005718
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C6 H3 Br N2 O4'
_chemical_formula_sum            'C6 H3 Br N2 O4'
_chemical_formula_weight         247.01
_chemical_name_systematic        1-Bromo-2,4-dinitrobenzene
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.8740(5)
_cell_length_b                   11.2257(5)
_cell_length_c                   15.7326(8)
_cell_measurement_reflns_used    4181
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      5
_cell_volume                     1567.23(14)
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & Kuma 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & Kuma 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & Kuma 2000)'
_computing_molecular_graphics
;XP in SHELXTL/PC (Sheldrick, 1990b)
 ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material
;SHELXL-97 (Sheldrick, 1997) and
 PLATON (Spek, 1990)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      290.0(10)
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'Kuma KM4-CCD'
_diffrn_measurement_method       \w
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16718
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         3.91
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 20
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.227
_exptl_absorpt_correction_T_max  0.357
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED. Stoe & Cie (1999)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.426
_refine_ls_extinction_coef       0.0092(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+1.5927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                1395
_reflns_number_total             1401
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6132.cif
_cod_data_source_block           I
_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:

'_atom_sites_solution_hydrogens' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2201032
_cod_database_fobs_code          2201032