Toward an Understanding of Diamond sp(2)-Defects with Unsaturated Diamondoid Oligomer Models.
Zhuk, Tatyana S.; Koso, Tatyana; Pashenko, Alexander E.; Hoc, Ngo Trung; Rodionov, Vladimir N.; Serafin, Michael; Schreiner, Peter R.; Fokin, Andrey A.; Journal of the American Chemical Society 137 (2015) 6577–6586; doi:10.1021/jacs.5b01555

data_4123636
_publ_section_title
;
 Toward an Understanding of Diamond sp(2)-Defects with Unsaturated
 Diamondoid Oligomer Models.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6577
_journal_page_last               6586
_journal_paper_doi               10.1021/jacs.5b01555
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C28 H36'
_chemical_formula_weight         372.57
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 125.389(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.980(3)
_cell_length_b                   6.6493(12)
_cell_length_c                   16.1980(19)
_cell_measurement_temperature    293(2)
_cell_volume                     2017.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_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  0.1001
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9258
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    0.068
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0545
_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          0.1349
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                1137
_reflns_number_total             2467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b01555_si_001.cif
_cod_data_source_block           shre151p
_cod_depositor_comments
'Adding full bibliography for 4123636--4123638.cif.'
_cod_original_cell_volume        2017.7(5)
_cod_database_code               4123636