Diverse Reactions of Thiophenes, Selenophenes, and Tellurophenes with Strongly Oxidizing I(III) PhI(L)2 Reagents.
Egalahewa, Sathsara; Albayer, Mohammad; Aprile, Antonino; Dutton, Jason L.; Inorganic chemistry 56 (2017) 1282–1288; doi:10.1021/acs.inorgchem.6b02386

data_4345408
_publ_section_title
;
 Diverse Reactions of Thiophenes, Selenophenes, and Tellurophenes with
 Strongly Oxidizing I(III) PhI(L)2 Reagents.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1282
_journal_page_last               1288
_journal_paper_doi               10.1021/acs.inorgchem.6b02386
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C40 H28 F6 N2 O6 S2 Se'
_chemical_formula_weight         889.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.65(3)
_cell_angle_beta                 83.06(3)
_cell_angle_gamma                88.29(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6374(17)
_cell_length_b                   10.167(2)
_cell_length_c                   21.485(4)
_cell_measurement_reflns_used    9470
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      76.1850
_cell_measurement_theta_min      4.1990
_cell_volume                     1842.4(7)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    SHELXP
_computing_publication_material  SHELXP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15906
_diffrn_reflns_theta_full        72.12
_diffrn_reflns_theta_max         72.12
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    3.171
_exptl_absorpt_correction_T_max  0.6309
_exptl_absorpt_correction_T_min  0.5044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+1.4644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                6556
_reflns_number_total             7255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02386_si_002.cif
_cod_data_source_block           12
_cod_original_cell_volume        1842.4(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4345408