4-Bromobenzoylmethylene–triphenylphosphorane ylide
Sabounchei, Seyyed Javad; Dadras, Alireza; Jafarzadeh, Mojtaba; Khavasi, Hamid Reza; Acta Crystallographica Section E 63 (2007) o3160–o3160; doi:10.1107/S1600536807022623

data_2214248
_publ_section_title
;
 4-Bromobenzoylmethylene--triphenylphosphorane ylide
;
_journal_coeditor_code           HK2238
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3160
_journal_page_last               o3160
_journal_paper_doi               10.1107/S1600536807022623
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H20 Br O P'
_chemical_formula_moiety         'C26 H20 Br O P'
_chemical_formula_sum            'C26 H20 Br O P'
_chemical_formula_weight         459.3
_chemical_name_systematic
;
(4-bromobenzoyl)(triphenylphosphonio)methanide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.983(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.6819(17)
_cell_length_b                   10.9590(8)
_cell_length_c                   23.718(2)
_cell_measurement_temperature    128(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      1.74
_cell_volume                     4282.9(7)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16156
_diffrn_reflns_theta_full        26.8
_diffrn_reflns_theta_max         26.8
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.009
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+5.8973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                4025
_reflns_number_total             4447
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2238.cif
_cod_data_source_block           I
_cod_original_cell_volume        4282.8(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214248
_cod_database_fobs_code          2214248