(2<i>R</i>,4<i>R</i>)-4-(2-Ethoxy-2-oxoethyl)-2,6,6-trimethyl–2-oxo-1,3,6,2λ^5^-dioxazaphosphocan-6-ium iodide
Fulfer, Bradford W.; Fronczek, Frank R.; Watkins, Steven F.; Acta Crystallographica Section E 68 (2012) o1596–; doi:10.1107/S1600536812018466

data_2235199
_publ_section_title
;
 (2<i>R</i>,4<i>R</i>)-4-(2-Ethoxy-2-oxoethyl)-2,6,6-trimethyl--2-oxo-1,3,6,2\l^5^-dioxazaphosphocan-6-ium
 iodide
;
_journal_coeditor_code           PV2538
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1596
_journal_paper_doi               10.1107/S1600536812018466
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C11 H23 N O5 P +, I -'
_chemical_formula_moiety         'C11 H23 N O5 P +, I -'
_chemical_formula_sum            'C11 H23 I N O5 P'
_chemical_formula_weight         407.17
_chemical_name_systematic
;
(2<i>R</i>,4<i>R</i>)-4-(2-Ethoxy-2-oxoethyl)-2,6,6-trimethyl--2-oxo-
1,3,6,2\l^5^-dioxazaphosphocan-6-ium iodide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4882(2)
_cell_length_b                   11.7438(2)
_cell_length_c                   18.0235(4)
_cell_measurement_pressure       101.3
_cell_measurement_reflns_used    3522
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      33.7
_cell_measurement_theta_min      2.5
_cell_volume                     1584.99(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker 2004)'
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997), and
SORTAV (Blessing, 1987, 1989)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26155
_diffrn_reflns_reduction_process '(SORTAV; Blessing, 1987, 1989)'
_diffrn_reflns_theta_full        33.72
_diffrn_reflns_theta_max         33.72
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    2.136
_exptl_absorpt_correction_T_max  0.7400
_exptl_absorpt_correction_T_min  0.5912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.66
_refine_ls_abs_structure_details 'Flack (1983), 2741 Friedel pairs'
_refine_ls_abs_structure_Flack   0.006(7)
_refine_ls_extinction_coef       0.0037(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     177
_refine_ls_number_reflns         6304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_gt           0.016
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0158P)^2^+0.6491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0386
_reflns_number_gt                6235
_reflns_number_total             6304
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2538.cif
_cod_data_source_block           I
_cod_database_code               2235199
_cod_database_fobs_code          2235199