(Furfurylamino)triphenylphosphonium bromide
Martínez de León, Carla; Tlahuext, Hugo; Flores-Parra, Angelina; Duarte-Hernández, Angélica María; Grévy, Jean-Michel; Acta Crystallographica Section E 69 (2013) o118–; doi:10.1107/S1600536812050805

data_2237175
_publ_section_title
;
 (Furfurylamino)triphenylphosphonium bromide
;
_journal_coeditor_code           IS5227
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o118
_journal_paper_doi               10.1107/S1600536812050805
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C23 H21 N O P +, Br -'
_chemical_formula_moiety         'C23 H21 N O P +, Br -'
_chemical_formula_sum            'C23 H21 Br N O P'
_chemical_formula_weight         438.29
_chemical_melting_point          420
_chemical_name_systematic
;
(Furfurylamino)triphenylphosphonium bromide
;
_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           SHELXL-97
_cell_angle_alpha                110.30(3)
_cell_angle_beta                 104.89(3)
_cell_angle_gamma                96.81(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5190(19)
_cell_length_b                   9.812(2)
_cell_length_c                   12.726(3)
_cell_measurement_reflns_used    3600
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      4.2
_cell_volume                     1048.7(5)
_computing_cell_refinement       'XSCANS (Siemens, 1994)'
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        '<i>SAINT-Plus NT</i> (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
PLATON (Spek, 2009), publCIF (Westrip, 2010) and
DIAMOND (Brandenburg, 2006)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11498
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.048
_exptl_absorpt_correction_T_max  0.7766
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3673
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0379
_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^)+(0.1000P)^2^+0.0010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                3213
_reflns_number_total             3673
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5227.cif
_cod_data_source_block           I
_cod_original_cell_volume        1048.7(4)
_cod_database_code               2237175
_cod_database_fobs_code          2237175