Reduction of hypervalent iodine by coordination to iron(iii) and the crystal structures of PhIO and PhIO<sub>2</sub>.
Wegeberg, Christina; Frankær, Christian Grundahl; McKenzie, Christine J.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17714–17722; doi:10.1039/c6dt02937j

data_7702095
_publ_section_title
;
 Reduction of hypervalent iodine by coordination to iron(iii) and the
 crystal structures of PhIO and PhIO<sub>2</sub>.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17714
_journal_page_last               17722
_journal_paper_doi               10.1039/c6dt02937j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C6 H5 I O2'
_chemical_formula_weight         236.01
_chemical_melting_point          493
_chemical_name_systematic        Iodylbenzene
_chemical_properties_physical    ', Explosive'
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_creation_date             2016-06-30T22:30
_audit_creation_method           'created in GSAS-II'
_audit_update_record
;
2016-09-26 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   23.1413(15)
_cell_length_b                   23.1413
_cell_length_c                   6.4155(2)
_cell_volume                     2975.3(2)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      300
_diffrn_radiation_polarisn_ratio 0.9000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           K\a~1,2~
_exptl_crystal_colour            White
_pd_block_id
2016-06-30T22:30|PhIO2_Final_30062016|noname|StoeStadiP
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01000
_pd_meas_2theta_range_max        119.96000
_pd_meas_2theta_range_min        5.00000
_pd_phase_name                   PhIO2
_pd_proc_2theta_range_inc        0.01000
_pd_proc_2theta_range_max        119.91838
_pd_proc_2theta_range_min        4.95838
_pd_proc_info_datetime           2016-06-30T22:30
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; Background function: "chebyschev" function with 25 terms:
    500(3), -3.0(5)e2, -2(3)e2, 1(4)e3, 1(12)e3, -7726(11), 5179(2), 
    5112(13), -7769(19), 7328(9), -6770(11), -834(4), 3700(4), 
    -7728(10), 10713(11), -1592(18), 71(19), -6(2), -1679(2), 
    1442(15), -2895(15), 2017(6), -2246(6), 32(11), 1296(11), 
;
_pd_proc_ls_pref_orient_corr
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_pd_proc_ls_profile_function
; Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    7(2)e1, 42(8), 5.9(6), 1.49(13), 0.000, 0.04343(19), 
  Crystallite size model "isotropic" for PhIO2 (microns)
  parameters: Size, G/L mix
    1.000, 1.000, 
  Mustrain model "isotropic" for PhIO2 (10^6^)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_pd_proc_ls_prof_R_factor        0.06734
_pd_proc_ls_prof_wR_expected     0.03400
_pd_proc_ls_prof_wR_factor       0.09707
_pd_proc_number_of_points        11497
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   8.224
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_R_Fsqd_factor         0.36267
_refine_ls_wR_factor_obs         0.09728
_reflns_d_resolution_high        0.942
_reflns_d_resolution_low         11.571
_reflns_limit_h_max              19
_reflns_limit_h_min              19
_reflns_limit_k_max              4
_reflns_limit_k_min              4
_reflns_limit_l_max              0
_reflns_limit_l_min              0
_reflns_number_total             423
_cod_data_source_file            c6dt02937j2.cif
_cod_data_source_block           PhIO2_Final_30062016
_cod_original_cell_volume        2975.35(16)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               7702095
_refine_ls_r_f_factor            0.20321
_gsas_proc_ls_prof_r_b_factor    0.10814
_gsas_proc_ls_prof_wr_b_factor   0.13929