Energetics of the thermal dimerization of acenaphthylene to heptacyclene.
Santos, Rui C.; Bernardes, Carlos E. S.; Diogo, Hermínio P; Piedade, M Fátima M; Canongia Lopes, José N; Minas da Piedade, Manuel E.; The journal of physical chemistry. A 110 (2006) 2299–2307; doi:10.1021/jp056275o

data_1505726
_publ_section_title
;
 Energetics of the thermal dimerization of acenaphthylene to heptacyclene.
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_journal_issue                   6
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              2299
_journal_page_last               2307
_journal_paper_doi               10.1021/jp056275o
_journal_volume                  110
_journal_year                    2006
_chemical_formula_sum            'C24 H16'
_chemical_formula_weight         304.36
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(8)
_cell_angle_beta                 92.791(6)
_cell_angle_gamma                90.000(7)
_cell_formula_units_Z            2
_cell_length_a                   7.8270(5)
_cell_length_b                   4.8647(5)
_cell_length_c                   20.2212(16)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      14
_cell_volume                     769.03(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2628
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         4.38
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.119
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       0.0201(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+0.0174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                1025
_reflns_number_total             1315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp056275osi20051031_114056.cif
_cod_data_source_block           ramalho2
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1505726