Reactivity of [1(2,3)4]Pentamantane (T~d~-Pentamantane): A Nanoscale Model of Diamond
Andrey A. Fokin; Peter R. Schreiner; Natalie A. Fokina; Boryslav A. Tkachenko; Heike Hausmann; Michael Serafin; Jeremy E. P. Dahl; Shenggao Liu; Robert M. K. Carlson; Journal of Organic Chemistry 71 (2006) 8532–8540; doi:10.1021/jo061561x

data_4022052
_publ_section_title
;
 Reactivity of [1(2,3)4]Pentamantane (T~d~-Pentamantane):
 A Nanoscale Model of Diamond
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8532
_journal_page_last               8540
_journal_paper_doi               10.1021/jo061561x
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C26 H32 O'
_chemical_formula_weight         360.54
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ac'
_symmetry_space_group_name_H-M   'P c m n'
_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                 90.117(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2444(9)
_cell_length_b                   12.5227(12)
_cell_length_c                   15.7503(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1823.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_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  0.0813
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15629
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.077
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0413
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                1460
_reflns_number_total             2300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo061561xsi20060728_072137.cif
_cod_database_code               4022052