(<i>Z</i>)-1,2-Bis(3-bromophenyl)diazene 1-oxide
Goswami, Shailesh K.; Hanton, Lyall R.; McAdam, C. John; Moratti, Stephen C.; Simpson, Jim; IUCrData 3 (2018) x181486–; doi:10.1107/S2414314618014864

data_1550129
_publ_section_title
;
 (<i>Z</i>)-1,2-Bis(3-bromophenyl)diazene 1-oxide
;
_journal_coeditor_code           BH4042
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x181486
_journal_paper_doi               10.1107/S2414314618014864
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C12 H8 Br2 N2 O'
_chemical_formula_moiety         'C12 H8 Br2 N2 O'
_chemical_formula_sum            'C12 H8 Br2 N2 O'
_chemical_formula_weight         356.02
_chemical_name_systematic
;
(<i>Z</i>)-1,2-Bis(3-bromophenyl)diazene 1-oxide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 92.044(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8938(2)
_cell_length_b                   5.8223(3)
_cell_length_c                   25.8645(16)
_cell_measurement_reflns_used    2305
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      74.4320
_cell_measurement_theta_min      7.6120
_cell_volume                     586.00(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b), enCIFer (Allen <i>et al.</i>,
2004),
PLATON (Spek, 2009), publCIF (Westrip 2010) and WinGX
(Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b) and TITAN (Hunter & Simpson, 1999)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            3440
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.917
_diffrn_reflns_theta_min         6.852
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.992
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0939P)^2^+2.3574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                1128
_reflns_number_total             1171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4042sup1.cif
_cod_data_source_block           I
_cod_database_code               1550129
_cod_database_fobs_code          1550129
_shelx_estimated_absorpt_t_min   0.138
_shelx_estimated_absorpt_t_max   0.545
_shelx_hkl_checksum              6879
_shelx_res_checksum              91843