Onset of three-centre, four-electron bonding in peri-substituted acenaphthenes: A structural and computational investigation.
Aschenbach, Lara K.; Knight, Fergus R.; Randall, Rebecca A. M.; Cordes, David B.; Baggott, Alex; Bühl, Michael; Slawin, Alexandra M. Z.; Woollins, J. Derek; Dalton transactions (Cambridge, England : 2003) 41 (2012) 3141–3153; doi:10.1039/c1dt11697e

data_7018100
_publ_section_title
;
 Onset of three-centre, four-electron bonding in peri-substituted
 acenaphthenes: A structural and computational investigation.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3141
_journal_page_last               3153
_journal_paper_doi               10.1039/c1dt11697e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C18 H13 I S'
_chemical_formula_sum            'C18 H13 I S'
_chemical_formula_weight         388.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.721(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.109(4)
_cell_length_b                   15.850(12)
_cell_length_c                   17.810(14)
_cell_measurement_reflns_used    5245
_cell_measurement_temperature    125
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      1.28
_cell_volume                     1439.2(19)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r2'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r2'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 28.944
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1431
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11311
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.357
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             760.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.880
_refine_diff_density_min         -3.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3262
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1043
_refine_ls_shift/su_max          0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1954P)^2^+7.5983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3414
_reflns_number_gt                2537
_reflns_number_total             3376
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1dt11697e.txt
_cod_data_source_block           Ferg83-6a
_cod_original_cell_volume        1439.0(19)
_cod_database_code               7018100