#------------------------------------------------------------------------------
#$Date: 2015-06-05 07:32:48 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138229 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/36/4123636.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4123636
loop_
_publ_author_name
'Zhuk, Tatyana S.'
'Koso, Tatyana'
'Pashenko, Alexander E.'
'Hoc, Ngo Trung'
'Rodionov, Vladimir N.'
'Serafin, Michael'
'Schreiner, Peter R.'
'Fokin, Andrey A.'
_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
_chemical_name_systematic
;
 ?
;
_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/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.16154(12) 0.0000 0.3371(2) 0.0205(6) Uani 1 2 d S
C2 C 0.02261(13) 0.0000 0.3073(2) 0.0258(7) Uani 1 2 d S
C3 C 0.26175(12) 0.0000 0.2689(2) 0.0209(6) Uani 1 2 d S
C4 C 0.29206(9) 0.1882(3) 0.24957(16) 0.0261(5) Uani 1 1 d .
C5 C 0.29599(14) 0.0000 0.1192(2) 0.0281(7) Uani 1 2 d S
C6 C 0.13279(9) 0.1872(3) 0.35951(15) 0.0240(5) Uani 1 1 d .
C7 C 0.26618(10) 0.1867(3) 0.13897(17) 0.0307(5) Uani 1 1 d .
C8 C 0.05083(10) 0.1870(3) 0.28564(16) 0.0278(5) Uani 1 1 d .
C9 C 0.40217(14) 0.0000 0.2992(2) 0.0294(7) Uani 1 2 d S
C10 C 0.15617(14) 0.0000 0.0897(2) 0.0300(7) Uani 1 2 d S
C11 C 0.13766(12) 0.0000 0.2283(2) 0.0224(6) Uani 1 2 d S
C12 C 0.15609(11) 0.1864(3) 0.46849(17) 0.0303(5) Uani 1 1 d .
C13 C 0.18079(12) 0.0000 0.1981(2) 0.0213(6) Uani 1 2 d S
C14 C 0.12722(13) 0.0000 0.4884(2) 0.0258(7) Uani 1 2 d S
C15 C 0.37768(15) 0.0000 0.1899(3) 0.0334(8) Uani 1 2 d S
C16 C 0.04589(14) 0.0000 0.4167(2) 0.0279(7) Uani 1 2 d S
C17 C 0.05669(14) 0.0000 0.1570(2) 0.0291(7) Uani 1 2 d S
C18 C 0.02809(11) 0.1873(4) 0.17728(18) 0.0373(6) Uani 1 1 d .
C19 C 0.37391(10) 0.1861(4) 0.31996(19) 0.0344(6) Uani 1 1 d .
C20 C 0.18483(11) 0.1871(4) 0.06896(19) 0.0381(6) Uani 1 1 d .
H1 H 0.1376(13) 0.314(4) 0.480(2) 0.043(7) Uiso 1 1 d .
H2 H 0.453(2) 0.0000 0.345(3) 0.042(10) Uiso 1 2 d S
H3 H 0.108(2) 0.0000 0.047(3) 0.052(11) Uiso 1 2 d S
H4 H 0.0344(11) 0.307(4) 0.3000(17) 0.025(6) Uiso 1 1 d .
H5 H 0.1423(17) 0.0000 0.560(3) 0.031(9) Uiso 1 2 d S
H6 H 0.2727(12) 0.312(4) 0.2618(19) 0.036(6) Uiso 1 1 d .
H7 H 0.3944(13) 0.124(4) 0.175(2) 0.041(7) Uiso 1 1 d .
H8 H 0.2060(14) 0.188(4) 0.514(2) 0.040(7) Uiso 1 1 d .
H9 H 0.2799(14) 0.0000 0.342(2) 0.012(6) Uiso 1 2 d S
H10 H 0.0284(13) 0.123(3) 0.4299(19) 0.035(6) Uiso 1 1 d .
H11 H 0.2139(18) 0.0000 0.385(3) 0.032(9) Uiso 1 2 d S
H12 H 0.1660(13) 0.193(4) -0.006(2) 0.039(7) Uiso 1 1 d .
H13 H 0.1493(11) 0.312(4) 0.3479(17) 0.026(6) Uiso 1 1 d .
H14 H 0.2800(17) 0.0000 0.046(3) 0.032(9) Uiso 1 2 d S
H15 H -0.030(2) 0.0000 0.260(3) 0.048(11) Uiso 1 2 d S
H16 H 0.1663(13) 0.313(4) 0.0804(19) 0.036(6) Uiso 1 1 d .
H17 H 0.2817(12) 0.306(4) 0.1230(19) 0.036(6) Uiso 1 1 d .
H18 H 0.0446(13) 0.307(4) 0.163(2) 0.037(7) Uiso 1 1 d .
H19 H 0.3900(13) 0.308(4) 0.308(2) 0.044(7) Uiso 1 1 d .
H20 H 0.0417(19) 0.0000 0.086(3) 0.042(10) Uiso 1 2 d S
H21 H 0.3925(14) 0.192(4) 0.394(2) 0.046(7) Uiso 1 1 d .
H22 H -0.0245(16) 0.197(4) 0.133(2) 0.059(9) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C11 C1 C6 110.93(14) . 6
C11 C1 C6 110.93(14) . .
C6 C1 C6 107.1(2) 6 .
C16 C2 C8 110.79(16) . .
C16 C2 C8 110.79(16) . 6
C8 C2 C8 108.3(3) . 6
C13 C3 C4 110.19(15) . .
C13 C3 C4 110.19(15) . 6
C4 C3 C4 107.7(2) . 6
C7 C4 C19 110.42(19) . .
C7 C4 C3 108.46(18) . .
C19 C4 C3 110.09(19) . .
C15 C5 C7 110.20(16) . 6
C15 C5 C7 110.20(16) . .
C7 C5 C7 107.6(3) 6 .
C12 C6 C8 110.64(17) . .
C12 C6 C1 111.03(19) . .
C8 C6 C1 108.26(18) . .
C20 C7 C4 110.45(19) . .
C20 C7 C5 110.4(2) . .
C4 C7 C5 109.37(19) . .
C18 C8 C2 111.0(2) . .
C18 C8 C6 110.28(18) . .
C2 C8 C6 108.19(18) . .
C15 C9 C19 109.92(18) . 6
C15 C9 C19 109.92(18) . .
C19 C9 C19 108.7(3) 6 .
C13 C10 C20 109.71(17) . .
C13 C10 C20 109.71(17) . 6
C20 C10 C20 108.5(3) . 6
C13 C11 C1 125.6(2) . .
C13 C11 C17 124.3(3) . .
C1 C11 C17 110.2(2) . .
C6 C12 C14 110.17(19) . .
C11 C13 C10 124.9(2) . .
C11 C13 C3 124.6(3) . .
C10 C13 C3 110.5(2) . .
C12 C14 C12 108.6(3) . 6
C12 C14 C16 109.26(16) . .
C12 C14 C16 109.26(16) 6 .
C9 C15 C5 109.7(3) . .
C2 C16 C14 109.6(3) . .
C11 C17 C18 109.01(16) . 6
C11 C17 C18 109.01(16) . .
C18 C17 C18 109.0(3) 6 .
C8 C18 C17 110.2(2) . .
C9 C19 C4 109.84(19) . .
C7 C20 C10 109.44(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C11 1.511(4) .
C1 C6 1.548(3) 6
C1 C6 1.548(3) .
C2 C16 1.527(5) .
C2 C8 1.534(3) .
C2 C8 1.534(3) 6
C3 C13 1.518(3) .
C3 C4 1.550(3) .
C3 C4 1.550(3) 6
C4 C7 1.526(3) .
C4 C19 1.534(3) .
C5 C15 1.532(4) .
C5 C7 1.538(3) 6
C5 C7 1.538(3) .
C6 C12 1.519(3) .
C6 C8 1.539(2) .
C7 C20 1.525(3) .
C8 C18 1.514(3) .
C9 C15 1.516(5) .
C9 C19 1.523(3) 6
C9 C19 1.523(3) .
C10 C13 1.502(4) .
C10 C20 1.533(3) .
C10 C20 1.533(3) 6
C11 C13 1.336(4) .
C11 C17 1.519(3) .
C12 C14 1.526(3) .
C14 C12 1.526(3) 6
C14 C16 1.526(4) .
C17 C18 1.530(3) 6
C17 C18 1.530(3) .
