(Tris{2-[2-(2,3,5,6-tetrafluoro-4-iodophenoxy)ethoxy]ethyl}amine)potassium iodide
Cavallo, Gabriella; Neukirch, Hannes; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo; Acta Crystallographica Section E 69 (2013) m284–m285; doi:10.1107/S1600536813010532

data_2237975
_publ_section_title
;
 (Tris{2-[2-(2,3,5,6-tetrafluoro-4-iodophenoxy)ethoxy]ethyl}amine)potassium
 iodide
;
_journal_coeditor_code           PK2473
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m284
_journal_page_last               m285
_journal_paper_doi               10.1107/S1600536813010532
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[K (C30 H24 F12 I3 N O6)] I'
_chemical_formula_moiety         'C30 H24 F12 I3 K N O6 +, I -'
_chemical_formula_sum            'C30 H24 F12 I4 K N O6'
_chemical_formula_weight         1269.20
_chemical_name_systematic
;
(Tris{2-[2-(2,3,5,6-tetrafluoro-4-iodophenoxy)ethoxy]ethyl}amine)potassium
iodide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 104.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.037(2)
_cell_length_b                   23.355(3)
_cell_length_c                   13.787(2)
_cell_measurement_reflns_used    8602
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.872
_cell_measurement_theta_min      3.031
_cell_volume                     4058.0(11)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'APEX2 (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2012)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w and \f 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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.126
_diffrn_reflns_theta_min         1.759
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    3.269
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_description       prism
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.370
_refine_diff_density_min         -1.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+0.2017P], where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                5627
_reflns_number_total             7254
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2473.cif
_cod_data_source_block           I
_cod_database_code               2237975
_cod_database_fobs_code          2237975