(Phenyliodosyl)benzene tosylate dihydrate
Smith, Timothy J.; Koser, Gerald; Chen, Yi; Zeller, Matthias; Iacino, Rocco; Selzer, Nichole; IUCrData 7 (2022) x220522–; doi:10.1107/S2414314622005223

data_1567011
_publ_section_title
;
 (Phenyliodosyl)benzene tosylate dihydrate
;
_journal_coeditor_code           BH4069
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x220522
_journal_paper_doi               10.1107/S2414314622005223
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C12 H10 I O +, C7 H7 O3 S -, 2H2 O'
_chemical_formula_moiety         'C12 H10 I O +, C7 H7 O3 S -, 2(H2 O)'
_chemical_formula_sum            'C19 H21 I O6 S'
_chemical_formula_weight         504.32
_chemical_name_common
;
(Phenyliodosyl)benzene tosylate dihydrate
;
_chemical_name_systematic
;
Oxodiphenyl-\l^5^-iodanylium 4-methylbenzenesulfonate dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.257(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1823(3)
_cell_length_b                   24.9509(11)
_cell_length_c                   12.7606(6)
_cell_measurement_reflns_used    9659
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.2391
_cell_measurement_theta_min      3.3457
_cell_volume                     1936.92(16)
_computing_cell_refinement
;
SAINT (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2021)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel
array detector (CPAD)
;
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55248
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.274
_diffrn_reflns_theta_min         2.938
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           30
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.794
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.390
_refine_ls_extinction_coef       0.00186(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         7429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0183
_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^)+(0.0115P)^2^+1.2666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0424
_reflns_number_gt                6815
_reflns_number_total             7429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4069sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567011
_shelx_estimated_absorpt_t_min   0.683
_shelx_estimated_absorpt_t_max   0.775
_shelx_hkl_checksum              71150
_shelx_res_checksum              37944
_cod_database_fobs_code 1567011