Crystal structure of 5-[2-(2,4,6-tribromophenyl)diazenyl]tropolone
Hill, Tania N.; Savig, Kelsey L.; Lemmerer, Andreas; Acta Crystallographica Section E 74 (2018) 709–712; doi:10.1107/S2056989018006151

data_2242476
_publ_section_title
;
 Crystal structure of 5-[2-(2,4,6-tribromophenyl)diazenyl]tropolone
;
_journal_coeditor_code           FY2127
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              709
_journal_page_last               712
_journal_paper_doi               10.1107/S2056989018006151
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C13 H7 Br3 N2 O2'
_chemical_formula_moiety         'C13 H7 Br3 N2 O2'
_chemical_formula_sum            'C13 H7 Br3 N2 O2'
_chemical_formula_weight         462.94
_chemical_name_common
;
5-[2-(2,4,6-Tribromophenyl)diazenyl]tropolone
;
_chemical_name_systematic
;
2-Hydroxy-5-[2-(2,4,6-tribromophenyl)diazen-1-yl]cyclohepta-2,4,6-trien-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.5600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1742(3)
_cell_length_b                   4.78850(10)
_cell_length_c                   16.0308(3)
_cell_measurement_reflns_used    8182
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.32
_cell_volume                     1350.31(4)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2004) and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0546
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27599
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.963
_exptl_absorpt_correction_T_max  0.5727
_exptl_absorpt_correction_T_min  0.1239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.684
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0151P)^2^+1.5233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.051
_reflns_number_gt                2744
_reflns_number_total             3258
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            fy2127sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2242476
_cod_database_fobs_code          2242476