4-Benzyl-4-methylmorpholinium hexafluorophosphate
Su, Qiu-hong; Zang, Hong-Jun; Xu, Tian-lin; Ren, Yuan-Lin; Acta Crystallographica Section E 66 (2010) o2695–; doi:10.1107/S1600536810038432

data_2227714
_publ_section_title
;
 4-Benzyl-4-methylmorpholinium hexafluorophosphate
;
_journal_coeditor_code           JH2209
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2695
_journal_paper_doi               10.1107/S1600536810038432
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H18 N O +, P F6 -'
_chemical_formula_moiety         'C12 H18 N O +, F6 P -'
_chemical_formula_sum            'C12 H18 F6 N O P'
_chemical_formula_weight         337.24
_chemical_name_systematic
;
4-Benzyl-4-methylmorpholinium hexafluorophosphate
;
_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                104.307(5)
_cell_angle_beta                 96.816(8)
_cell_angle_gamma                95.633(7)
_cell_formula_units_Z            4
_cell_length_a                   9.7268(14)
_cell_length_b                   10.7183(16)
_cell_length_c                   14.537(2)
_cell_measurement_reflns_used    4804
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      1.5
_cell_volume                     1445.3(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17415
_diffrn_reflns_theta_full        27.22
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.9701
_exptl_absorpt_correction_T_min  0.9461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.403
_refine_ls_extinction_coef       0.0123(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXS97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6387
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                4730
_reflns_number_total             6387
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jh2209.cif
_cod_data_source_block           I
_cod_database_code               2227714
_cod_database_fobs_code          2227714