9-(Bromoacetyl)anthracene dimer
Kubo, Kanji; Matsumoto, Taisuke; Ideta, Keiko; Watanabe, Kenichiro; Sakurai, Tadamitsu; Acta Crystallographica Section E 63 (2007) o2609–o2610; doi:10.1107/S160053680701923X

data_2213288
_publ_section_title
;
 9-(Bromoacetyl)anthracene dimer
;
_journal_coeditor_code           EZ2069
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2609
_journal_page_last               o2610
_journal_paper_doi               10.1107/S160053680701923X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C32 H22 Br2 O2'
_chemical_formula_moiety         'C32 H22 Br2 O2'
_chemical_formula_sum            'C32 H22 Br2 O2'
_chemical_formula_weight         598.33
_chemical_name_systematic
;
5,6,11,12-Tetrahydro-5,11-bis(bromoacetyl)-
5,12[1',2']:6,11[1'',2'']dibenzenodibenzo[a,e]cyclooctene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.648(9)
_cell_angle_beta                 75.696(10)
_cell_angle_gamma                83.656(11)
_cell_formula_units_Z            1
_cell_length_a                   7.9044(18)
_cell_length_b                   9.1861(17)
_cell_length_c                   9.4138(17)
_cell_measurement_reflns_used    1862
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     608.0(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2006)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and Mercury (Version 1.3; Bruno <i>et
al.</i>,  2002)
;
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7481
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_exptl_absorpt_coefficient_mu    3.373
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             300.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2777
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0139P)^2^+0.9661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                2444
_reflns_number_total             2777
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2069.cif
_cod_data_source_block           I
_cod_database_code               2213288