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_7702094
_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 O'
_chemical_formula_weight         220.01
_chemical_name_common            Iodosobenzene
_chemical_name_systematic        Iodosylbenzene
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2016-09-13T23:05
_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                 101.04(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.306(4)
_cell_length_b                   5.8675(13)
_cell_length_c                   7.407(4)
_cell_volume                     610.2(4)
_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            Yellow
_pd_block_id
2016-09-13T23:05|PhIO_13092016|noname|StoeStadiP
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01000
_pd_meas_2theta_range_max        99.98000
_pd_meas_2theta_range_min        3.00000
_pd_phase_name                   PhIO
_pd_proc_2theta_range_inc        0.01000
_pd_proc_2theta_range_max        99.94844
_pd_proc_2theta_range_min        2.96844
_pd_proc_info_datetime           2016-09-13T23:05
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; Background function: "chebyschev" function with 20 terms:
    335(4), -2.1(3)e2, -7(2)e2, 5(12)e2, 8(5)e3, -9(19)e3, -1(5)e4, 
    2(15)e4, 7363(3), -10963(6), 278(8), -929(17), 2836(13), 
    94(3), -839(14), -2450(3), 577(8), -116(13), -2113(17), 3091(3), 
;
_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
    5.8(17)e2, 3.1(6)e2, -3(4), 21.4(3), 0.000, 0.0293(8), 
  Crystallite size model "isotropic" for PhIO (microns)
  parameters: Size, G/L mix
    1.000, 1.000, 
  Mustrain model "isotropic" for PhIO (10^6^)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_pd_proc_ls_prof_R_factor        0.07098
_pd_proc_ls_prof_wR_expected     0.03736
_pd_proc_ls_prof_wR_factor       0.10026
_pd_proc_number_of_points        9699
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   7.279
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_R_Fsqd_factor         0.14546
_refine_ls_wR_factor_obs         0.10058
_reflns_d_resolution_high        1.006
_reflns_d_resolution_low         14.041
_reflns_limit_h_max              1
_reflns_limit_h_min              1
_reflns_limit_k_max              1
_reflns_limit_k_min              1
_reflns_limit_l_max              7
_reflns_limit_l_min              7
_reflns_number_total             626
_cod_data_source_file            c6dt02937j2.cif
_cod_data_source_block           PhIO_13092016
_cod_original_cell_volume        610.3(3)
_cod_database_code               7702094
_refine_ls_r_f_factor            0.04800
_gsas_proc_ls_prof_r_b_factor    0.10346
_gsas_proc_ls_prof_wr_b_factor   0.15276