[4-(Bromomethyl)benzyl]triphenylphosphonium bromide acetonitrile monosolvate
Burke, Benjamin P.; Greenman, Peter; Smith, Adam M.; Archibald, Stephen J.; Acta Crystallographica Section E 68 (2012) o3202–; doi:10.1107/S1600536812042341

data_2236610
_publ_section_title
;
 [4-(Bromomethyl)benzyl]triphenylphosphonium bromide acetonitrile
 monosolvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3202
_journal_paper_doi               10.1107/S1600536812042341
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H23 Br P, Br, C2 H3 N'
_chemical_formula_moiety         'C26 H23 Br P +, Br - , C2 H3 N'
_chemical_formula_sum            'C28 H26 Br2 N P'
_chemical_formula_weight         567.29
_chemical_name_systematic
;
[4-(Bromomethyl)benzyl]triphenylphosphonium bromide acetonitrile monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                74.961(19)
_cell_angle_beta                 70.051(18)
_cell_angle_gamma                69.293(19)
_cell_formula_units_Z            2
_cell_length_a                   9.588(2)
_cell_length_b                   12.333(3)
_cell_length_c                   12.393(3)
_cell_measurement_reflns_used    8439
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.25
_cell_measurement_theta_min      2.47
_cell_volume                     1272.4(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9761
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    3.264
_exptl_absorpt_correction_T_max  0.6610
_exptl_absorpt_correction_T_min  0.3362
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-AREA; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.681
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.681
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0060P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                2659
_reflns_number_total             4473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rz5012.cif
_cod_data_source_block           I
_cod_database_code               2236610
_cod_database_fobs_code          2236610