(4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)sodium iodide‒1,1,2,2,tetrafluoro-1,2-diiodoethane (2/3)
Cavallo, Gabriella; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Ursini, Maurizio; Terraneo, Giancarlo; Acta Crystallographica Section E 69 (2013) m387–m388; doi:10.1107/S1600536813016085

data_2238203
_publ_section_title
;
 (4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)sodium
 iodide--1,1,2,2,tetrafluoro-1,2-diiodoethane (2/3)
;
_journal_coeditor_code           KJ2225
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m387
_journal_page_last               m388
_journal_paper_doi               10.1107/S1600536813016085
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Na(C18 H36 N2 O6)] I -, 1.5C2 F4 I2'
_chemical_formula_moiety         'C18 H36 N2 Na O6 +, I-, 1.5(C2 F4 I2)'
_chemical_formula_sum            'C21 H36 F6 I4 N2 Na O6'
_chemical_formula_weight         1057.11
_chemical_name_systematic
;
(4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)sodium
iodide--1,1,2,2,tetrafluoro-1,2-diiodoethane (2/3)
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   11.634(2)
_cell_length_b                   11.634(2)
_cell_length_c                   84.945(15)
_cell_measurement_reflns_used    20222
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      29.759
_cell_measurement_theta_min      2.238
_cell_volume                     9957(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury
(Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       114
_diffrn_reflns_limit_l_min       -114
_diffrn_reflns_number            47282
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.949
_diffrn_reflns_theta_min         1.438
_exptl_absorpt_coefficient_mu    3.838
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.675774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_description       'hexagonal table'
_exptl_crystal_F_000             6012
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.644
_refine_diff_density_min         -0.577
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2994
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0400P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                2604
_reflns_number_total             2994
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2225.cif
_cod_data_source_block           I
_cod_original_cell_volume        9957(4)
_cod_original_sg_symbol_H-M      'R -3 c '
_cod_original_formula_sum        'C21 H36 F6 I4 N2 Na1 O6'
_cod_database_code               2238203
_cod_database_fobs_code          2238203