Synthesis and solid state structures of increasingly sterically crowded 1,4-diiodo-2,3,5,6-tetraarylbenzenes: a new series of bulky benzenes and aryls
Shah, Shashin; Eichler, Barrett E.; Smith, Rhett C.; Power, Philip P.; Protasiewicz, John D.; New Journal of Chemistry 27 (2003) 442–; doi:10.1039/b210577b

data_7050499
_publ_section_title
;
 Synthesis and solid state structures of increasingly sterically
 crowded 1,4-diiodo-2,3,5,6-tetraarylbenzenes: a new series of bulky
 benzenes and aryls
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              442
_journal_paper_doi               10.1039/b210577b
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C69 H52 I2'
_chemical_formula_weight         1134.91
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.941(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.229(2)
_cell_length_b                   16.500(2)
_cell_length_c                   13.1236(16)
_cell_measurement_temperature    293(2)
_cell_volume                     3282.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            6622
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.992
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          1.527
_refine_ls_shift/su_mean         0.080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1135P)^2^+7.6741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.2103
_reflns_number_gt                3434
_reflns_number_total             5385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210577b.txt
_cod_data_source_block           tetra
_cod_original_cell_volume        3282.0(7)
_cod_database_code               7050499