(5-Ammoniopentyl)triphenylphosphonium dibromide ethanol solvate
Evans, Cameron; Acta Crystallographica Section E 66 (2010) o502–o503; doi:10.1107/S1600536810003193

data_2225326
_publ_section_title
;
 (5-Ammoniopentyl)triphenylphosphonium dibromide ethanol solvate
;
_journal_coeditor_code           NC2175
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o502
_journal_page_last               o503
_journal_paper_doi               10.1107/S1600536810003193
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H28 N P 2+, 2Br -, C2 H6 O'
_chemical_formula_moiety         'C23 H28 N P 2+, 2(Br -), C2 H6 O'
_chemical_formula_sum            'C25 H34 Br2 N O P'
_chemical_formula_weight         555.32
_chemical_name_systematic
;
(5-Ammoniopentyl)triphenylphosphonium dibromide ethanol solvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.600(3)
_cell_length_b                   11.947(2)
_cell_length_c                   26.257(5)
_cell_measurement_reflns_used    8129
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      26.242
_cell_measurement_theta_min      2.613
_cell_volume                     5207.3(16)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al</i>,
2006).
;
_computing_publication_material
;
WinGX (Farrugia, 1999), enCIFer (Allen <i>et al</i>, 2004) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0628
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            98142
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.191
_exptl_absorpt_correction_T_max  0.4503
_exptl_absorpt_correction_T_min  0.3791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0205P)^2^+4.4181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                4470
_reflns_number_total             5323
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2175.cif
_cod_data_source_block           I
_cod_original_cell_volume        5207.3(18)
_cod_database_code               2225326
_cod_database_fobs_code          2225326