1,3-Bis(2,3,5,6-tetrafluoro-4-iodophenoxy)-2,2-bis[(2,3,5,6-tetrafluoro-4-iodophenoxy)methyl]propane
Cavallo, Gabriella; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo; Ursini, Maurizio; Acta Crystallographica Section E 69 (2013) o579–o580; doi:10.1107/S1600536813007605

data_2237661
_publ_section_title
;
 1,3-Bis(2,3,5,6-tetrafluoro-4-iodophenoxy)-2,2-bis[(2,3,5,6-tetrafluoro-4-iodophenoxy)methyl]propane
;
_journal_coeditor_code           LH5584
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o579
_journal_page_last               o580
_journal_paper_doi               10.1107/S1600536813007605
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C29 H8 F16 I4 O4'
_chemical_formula_moiety         'C29 H8 F16 I4 O4'
_chemical_formula_sum            'C29 H8 F16 I4 O4'
_chemical_formula_weight         1231.95
_chemical_name_systematic
1,3-Bis(2,3,5,6-tetrafluoro-4-iodophenoxy)-2,2-bis[(2,3,5,6-tetrafluoro-4-iodophenoxy)methyl]propane
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 92.745(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9716(9)
_cell_length_b                   20.665(3)
_cell_length_c                   20.194(4)
_cell_measurement_reflns_used    8992
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.026
_cell_measurement_theta_min      2.217
_cell_volume                     3322.8(9)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
ORTEP-3 for Windows
(Farrugia, 2012) and <i>Mercury</i> (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      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX 2000 CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0416
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39668
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.106
_diffrn_reflns_theta_min         1.411
_exptl_absorpt_coefficient_mu    3.878
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.463
_exptl_crystal_description       neddle
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.083
_refine_diff_density_min         -0.540
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9728
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+4.8626P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                7975
_reflns_number_total             9728
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5584.cif
_cod_data_source_block           I
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_cod_database_fobs_code          2237661
_shelx_estimated_absorpt_t_min   0.352
_shelx_estimated_absorpt_t_max   0.860