Functionalized Nanodiamonds: Triamantane and [121]Tetramantane
Peter R. Schreiner; Natalie A. Fokina; Boryslav A. Tkachenko; Heike Hausmann; Michael Serafin; Jeremy E. P. Dahl; Shenggao Liu; Robert M. K. Carlson; Andrey A. Fokin; Journal of Organic Chemistry 71 (2006) 6709–6720; doi:10.1021/jo052646l

data_4021918
_publ_section_title
;
 Functionalized Nanodiamonds: Triamantane and [121]Tetramantane
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6709
_journal_page_last               6720
_journal_paper_doi               10.1021/jo052646l
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C26 H32 O2'
_chemical_formula_sum            'C26 H32 O2'
_chemical_formula_weight         376.54
_chemical_name_common            6,16-Diacetyl-Tetramantan
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.09(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.614(2)
_cell_length_b                   8.0531(18)
_cell_length_c                   12.265(3)
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      3.69
_cell_volume                     937.7(4)
_computing_cell_refinement       'STOE IPDS Software (1997)'
_computing_data_collection       'STOE IPDS Software (1997)'
_computing_data_reduction        'STOE IPDS Software (1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7920
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.12(3)
_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   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.162
_refine_ls_wR_factor_ref         0.185
_reflns_number_gt                1185
_reflns_number_total             2081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo052646lsi20051227_032300_2.cif
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021918