Pentyltriphenylphosphonium bromide
Czerwinski, Edmund W.; Acta Crystallographica Section E 60 (2004) o2393–o2394; doi:10.1107/S1600536804029769

data_2204604
_publ_section_title
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 Pentyltriphenylphosphonium bromide
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2393
_journal_page_last               o2394
_journal_paper_doi               10.1107/S1600536804029769
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C23 H26 P +, Br -'
_chemical_formula_moiety         'C23 H26 P +, Br -'
_chemical_formula_sum            'C23 H26 Br P'
_chemical_formula_weight         413.32
_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                 104.393(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6338(4)
_cell_length_b                   10.3522(3)
_cell_length_c                   17.2434(5)
_cell_measurement_reflns_used    20273
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      3.92
_cell_volume                     2011.54(11)
_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 publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      102(2)
_diffrn_detector_area_resol_mean 17
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker CCD plate'
_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  0.0984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19502
_diffrn_reflns_reduction_process
;
Scaled and merged with SORTAV Blessing (1987, 1989)
Blessing, R. H. (1987). Crystallogr. Rev. 1, 3-58.
Blessing, R. H. (1989). J. Appl. Cryst. 22, 396-397.
;
_diffrn_reflns_theta_full        68.41
_diffrn_reflns_theta_max         68.41
_diffrn_reflns_theta_min         3.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.533
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.94
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.94
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0453P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                2694
_reflns_number_total             3684
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6135.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204604
_cod_database_fobs_code          2204604