[5-(Dibromomethyl)-3-methylbenzyl]triphenylphosphonium bromide
Fu, Ai-Yun; Li, Yu; Wang, Da-Qi; Zhou, Lian-Wen; Fu, Shi-Zhou; Acta Crystallographica Section E 62 (2006) o5675–o5676; doi:10.1107/S1600536806047787

data_2211295
_publ_section_title
;
 [5-(Dibromomethyl)-3-methylbenzyl]triphenylphosphonium bromide
;
_journal_coeditor_code           BI2094
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5675
_journal_page_last               o5676
_journal_paper_doi               10.1107/S1600536806047787
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C27 H24 Br2 P 1+, Br 1-'
_chemical_formula_sum            'C27 H24 Br3 P'
_chemical_formula_weight         619.16
_chemical_name_systematic
;
(3-methyl-5-bibromomethylbenzyl)trisphenylphosphonium bromide
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.387(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.307(3)
_cell_length_b                   21.789(4)
_cell_length_c                   19.849(3)
_cell_measurement_reflns_used    3692
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.471
_cell_measurement_theta_min      2.142
_cell_volume                     5321.1(18)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0815
_diffrn_reflns_av_sigmaI/netI    0.1153
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27500
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.621
_exptl_absorpt_correction_T_max  0.262
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.838
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0549P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                4405
_reflns_number_total             9287
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2094.cif
_cod_data_source_block           I
_cod_original_cell_volume        5321.2(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211295
_cod_database_fobs_code          2211295