Syntheses and X-ray crystal structures of derivatives of 2,2′,4,4′,6,6′-hexaiodobiphenyl
Anelli, Pier Lucio; Brocchetta, Marino; Maffezzoni, (the late) Costantino; Paoli, Paola; Rossi, Patrizia; Uggeri, Fulvio; Visigalli, Massimo; Journal of the Chemical Society, Perkin Transactions 1  (2001) 1175–; doi:10.1039/b009666k

data_7216891
_publ_section_title
;
 Syntheses and X-ray crystal structures of derivatives of
 2,2&#x2032;,4,4&#x2032;,6,6&#x2032;-hexaiodobiphenyl
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1175
_journal_paper_doi               10.1039/b009666k
_journal_year                    2001
_chemical_formula_moiety         'C20 H20 I6 O4'
_chemical_formula_sum            'C20 H20 I6 O4'
_chemical_formula_weight         1085.76
_chemical_name_systematic
;
3,3',5,5'-tetraethoxy-2,2',4,4',6,6'-hexaiodo-1,1'-biphenyl
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.92(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.10(3)
_cell_length_b                   9.30(2)
_cell_length_c                   24.230(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     6116(15)
_computing_cell_refinement       'NONIUS CAD4'
_computing_data_collection       'NONIUS CAD4'
_computing_data_reduction        'NONIUS CAD4'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al. 1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.826
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measurement_device_type  'NONIUS CAD4'
_diffrn_measurement_method       '\q/2\q method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3382
_diffrn_reflns_theta_full        22.47
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         2.70
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.116
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS (Walker and Stuart)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallepiped
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.394
_refine_diff_density_min         -1.702
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0974
_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^)+(0.1177P)^2^+345.7485P] where  P=(Fo^2^+2Fc^2^)/3''
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2391
_reflns_number_gt                2289
_reflns_number_total             3285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009666k.txt
_cod_data_source_block           2
_cod_original_cell_volume        6116(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7216891