Butyltriphenylphosphonium bromide
Czerwinski, Edmund W.; Acta Crystallographica Section E 61 (2005) o2272–o2273; doi:10.1107/S160053680501929X

data_2206320
_publ_section_title
;
 Butyltriphenylphosphonium bromide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2272
_journal_page_last               o2273
_journal_paper_doi               10.1107/S160053680501929X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C22 H24 P +, Br -'
_chemical_formula_moiety         'C22 H24 P +, Br -'
_chemical_formula_sum            'C22 H24 Br P'
_chemical_formula_weight         399.29
_chemical_name_common            'butyltriphenylphosphonium bromide'
_chemical_name_systematic
;
Butyltriphenylphosphonium 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'
_cell_angle_alpha                90
_cell_angle_beta                 104.0580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1332(2)
_cell_length_b                   10.0822(3)
_cell_length_c                   17.4142(4)
_cell_measurement_reflns_used    19602
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      68.255
_cell_measurement_theta_min      5.108
_cell_volume                     1896.15(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'PROTEUM (Bruker, 2002)'
_computing_data_reduction        SAINT-Plus
_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_ambient_temperature      106(2)
_diffrn_detector_area_resol_mean 17
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'G\"obel focusing mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18937
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 Blessing (1987, 1989)
;
_diffrn_reflns_theta_full        68.28
_diffrn_reflns_theta_max         68.28
_diffrn_reflns_theta_min         5.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.728
_exptl_absorpt_correction_T_max  0.5736
_exptl_absorpt_correction_T_min  0.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1985, 1987, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.704
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0441P)^2^+1.4293P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                3037
_reflns_number_total             3427
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6397.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206320
_cod_database_fobs_code          2206320