Dibromonitrotoluene
Medjroubi, Mohamed Larbi; Jeannin, Olivier; Fourmigué, Marc; Boudjada, Ali; Meinnel, Jean; IUCrData 1 (2016) x160621–; doi:10.1107/S2414314616006210

data_1543126
_publ_section_title
;
 Dibromonitrotoluene
;
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160621
_journal_paper_doi               10.1107/S2414314616006210
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C7 H5 Br2 N O2'
_chemical_formula_moiety         'C7 H5 Br2 N O2'
_chemical_formula_sum            'C7 H5 Br2 N O2'
_chemical_formula_weight         294.93
_chemical_name_common
;
Dibromonitrotoluene
;
_chemical_name_systematic
;
1,3-Dibromo-2-methyl-5-nitrobenzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                91.324(5)
_cell_angle_beta                 90.517(5)
_cell_angle_gamma                103.216(5)
_cell_formula_units_Z            4
_cell_length_a                   8.755(5)
_cell_length_b                   9.533(5)
_cell_length_c                   10.897(5)
_cell_measurement_reflns_used    3096
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.85
_cell_volume                     885.1(8)
_computing_cell_refinement
;
SAINT (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
CAMERON (Watkin <i>et al.</i>,  1996) and Mercury (Macrae <i>et al.</i>,
 2008)
;
_computing_publication_material
;
CRYSTALS (Betteridge <i>et al.</i>,  2003) and PLATON (Spek,
2009)
;
_computing_structure_refinement
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_solution
;
SIR2003 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8470
_diffrn_reflns_theta_full        26.936
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.869
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.115
_exptl_absorpt_correction_T_max  0.335
_exptl_absorpt_correction_T_min  0.116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.48
_refine_ls_goodness_of_fit_ref   0.8477
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3064
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.0007349
_refine_ls_shift/su_mean         0.0000196
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial,
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 12.2 14.7 6.04
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0602
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                3256
_reflns_number_total             4040
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            su4025sup1.cif
_cod_data_source_block           I
_cod_database_code               1543126
_cod_database_fobs_code 1543126