2,7-Dibromo-2,4,6-cycloheptatrien-1-one (2,7-dibromotropone)
Kubo, Kanji; Matsumoto, Taisuke; Mori, Akira; Acta Crystallographica Section E 61 (2005) o2542–o2544; doi:10.1107/S1600536805020210

data_2206506
_publ_section_title
;
 2,7-Dibromo-2,4,6-cycloheptatrien-1-one (2,7-dibromotropone)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2542
_journal_page_last               o2544
_journal_paper_doi               10.1107/S1600536805020210
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C7 H4 Br2 O '
_chemical_formula_moiety         'C7 H4 Br2 O '
_chemical_formula_sum            'C7 H4 Br2 O'
_chemical_formula_weight         263.92
_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
_cell_angle_beta                 93.274(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0100(10)
_cell_length_b                   14.829(5)
_cell_length_c                   6.111(2)
_cell_measurement_reflns_used    1084
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     362.79(19)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC & Rigaku, 2004)
;
_computing_molecular_graphics    'program( reference)?'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9862
_diffrn_measured_fraction_theta_max 0.9862
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4008
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    11.123
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             248.00
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     50
_refine_ls_number_reflns         859
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0297P)^2^+0.1070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                684
_reflns_number_total             859
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6539.cif
_cod_data_source_block           I
_cod_original_cell_volume        362.8(2)
_cod_original_formula_sum        'C7 H4 Br2 O '
_cod_database_code               2206506
_cod_database_fobs_code          2206506