(2<i>E</i>,5<i>E</i>)-2,5-Bis(2-bromobenzylidene)cyclopentanone
Guang Liang; Ji-Lai Tian; Cheng-Guang Zhao; Xiao-Kun Li; Acta Crystallographica Section E 63 (2007) o3630–o3630; doi:10.1107/S1600536807036185

data_2214695
_publ_section_title
;
 (2<i>E</i>,5<i>E</i>)-2,5-Bis(2-bromobenzylidene)cyclopentanone
;
_journal_coeditor_code           HB2485
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3630
_journal_page_last               o3630
_journal_paper_doi               10.1107/S1600536807036185
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H14 Br2 O'
_chemical_formula_moiety         'C19 H14 Br2 O'
_chemical_formula_sum            'C19 H14 Br2 O'
_chemical_formula_weight         418.12
_chemical_name_systematic
;
(2E,5E)-2,5-Bis(2-bromobenzylidene)cyclopentanone
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.119(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6504(8)
_cell_length_b                   8.4789(8)
_cell_length_c                   22.126(2)
_cell_measurement_reflns_used    2746
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.48
_cell_volume                     1620.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8202
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.001
_exptl_absorpt_correction_T_max  0.391
_exptl_absorpt_correction_T_min  0.309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.964
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0424P)^2^+1.7145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                2292
_reflns_number_total             2857
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2485.cif
_cod_data_source_block           I
_cod_original_cell_volume        1620.5(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214695
_cod_database_fobs_code          2214695