A long thin molecule, 2,6-dimethyl-6-tetradecyl-2-tetradecyloxy-1,3,6-dioxazocan-6-ium iodide
Marilyn M. Olmstead; Kolbot By; Michael H. Nantz; Acta Crystallographica Section E 58 (2002) o1323–o1324; doi:10.1107/S1600536802019554

data_2201489
_publ_section_title
;
 A long thin molecule,
 2,6-dimethyl-6-tetradecyl-2-tetradecyloxy-1,3,6-dioxazocan-6-ium
 iodide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1323
_journal_page_last               o1324
_journal_paper_doi               10.1107/S1600536802019554
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C35 H72 N O3 1+, I 1-'
_chemical_formula_moiety         'C35 H72 N O3 1+, I 1-'
_chemical_formula_sum            'C35 H72 I N O3'
_chemical_formula_weight         681.84
_chemical_melting_point          499
_chemical_name_common            'dioxazocanium iodide'
_chemical_name_systematic
;
2,6-Dimethyl-6-tetradecyl-2-tetradecyloxy-[1,3,6]dioxazocan-6-ium
iodide
;
_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                85.527(5)
_cell_angle_beta                 88.810(4)
_cell_angle_gamma                87.880(4)
_cell_formula_units_Z            2
_cell_length_a                   6.0194(7)
_cell_length_b                   7.2183(8)
_cell_length_c                   42.384(4)
_cell_measurement_reflns_used    510
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      2.4
_cell_volume                     1834.4(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            25283
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.199
_refine_diff_density_min         -1.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         10499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0365P)^2^+0.6504P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                9098
_reflns_number_total             10499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6005.cif
_cod_data_source_block           I
_cod_database_code               2201489
_cod_database_fobs_code          2201489