#------------------------------------------------------------------------------
#$Date: 2015-06-05 07:32:48 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138229 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/36/4123637.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_4123637
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            'C14 H18'
_chemical_formula_weight         186.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 112.714(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2783(18)
_cell_length_b                   6.5650(7)
_cell_length_c                   13.424(2)
_cell_measurement_temperature    293(2)
_cell_volume                     998.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8365
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    0.069
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0550
_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          0.1425
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                1201
_reflns_number_total             2334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b01555_si_002.cif
_cod_data_source_block           shre156p
_cod_depositor_comments
'Adding full bibliography for 4123636--4123638.cif.'
_cod_original_cell_volume        998.2(2)
_cod_database_code               4123637
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -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
C1 C 0.58103(17) 0.2063(4) 0.71806(16) 0.0178(5) Uani 1 1 d
C2 C 0.62079(17) -0.1673(4) 0.72616(15) 0.0184(5) Uani 1 1 d
C3 C 0.60231(16) 0.0238(4) 0.65497(14) 0.0163(5) Uani 1 1 d
C4 C 0.46778(17) 0.1657(4) 0.73841(16) 0.0203(5) Uani 1 1 d
C5 C 0.50710(18) -0.2079(4) 0.74639(16) 0.0197(5) Uani 1 1 d
C6 C 0.36356(17) 0.1373(4) 0.63091(17) 0.0220(5) Uani 1 1 d
C7 C 0.70311(17) 0.0426(4) 0.89386(15) 0.0232(5) Uani 1 1 d
C8 C 0.38620(16) -0.0446(4) 0.56926(15) 0.0202(5) Uani 1 1 d
C9 C 0.48630(17) -0.0255(4) 0.80872(15) 0.0204(5) Uani 1 1 d
C10 C 0.40316(18) -0.2357(4) 0.63869(17) 0.0226(5) Uani 1 1 d
C11 C 0.72598(18) -0.1382(4) 0.83289(16) 0.0229(5) Uani 1 1 d
C12 C 0.49756(15) -0.0042(3) 0.54871(14) 0.0156(5) Uani 1 1 d
C13 C 0.68616(19) 0.2335(4) 0.82541(17) 0.0236(5) Uani 1 1 d
C14 C 0.59152(19) 0.0028(4) 0.91566(17) 0.0248(6) Uani 1 1 d
H1 H 0.801(2) -0.111(5) 0.8202(19) 0.023(6) Uiso 1 1 d
H2 H 0.319(2) -0.069(5) 0.501(2) 0.027(7) Uiso 1 1 d
H3 H 0.417(2) -0.346(5) 0.600(2) 0.033(7) Uiso 1 1 d
H4 H 0.417(2) -0.053(5) 0.824(2) 0.032(7) Uiso 1 1 d
H5 H 0.676(2) 0.052(4) 0.6434(18) 0.020(6) Uiso 1 1 d
H6 H 0.743(2) -0.264(5) 0.877(2) 0.026(7) Uiso 1 1 d
H7 H 0.634(2) -0.279(4) 0.6860(19) 0.017(6) Uiso 1 1 d
H8 H 0.350(3) 0.261(5) 0.587(2) 0.035(8) Uiso 1 1 d
H9 H 0.451(3) 0.279(5) 0.780(2) 0.039(8) Uiso 1 1 d
H10 H 0.755(3) 0.270(5) 0.810(2) 0.034(8) Uiso 1 1 d
H11 H 0.571(2) 0.329(5) 0.673(2) 0.029(7) Uiso 1 1 d
H12 H 0.518(2) -0.332(5) 0.790(2) 0.036(8) Uiso 1 1 d
H13 H 0.290(2) 0.115(5) 0.643(2) 0.029(7) Uiso 1 1 d
H14 H 0.766(2) 0.064(5) 0.959(2) 0.031(7) Uiso 1 1 d
H15 H 0.331(2) -0.271(5) 0.652(2) 0.034(8) Uiso 1 1 d
H16 H 0.672(2) 0.346(5) 0.863(2) 0.029(7) Uiso 1 1 d
H17 H 0.577(2) 0.111(5) 0.955(2) 0.024(6) Uiso 1 1 d
H18 H 0.603(2) -0.110(5) 0.962(2) 0.029(7) 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 0.0030 0.0020 '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
C13 C1 C4 110.14(17) .
C13 C1 C3 110.29(18) .
C4 C1 C3 108.52(18) .
C11 C2 C3 110.42(19) .
C11 C2 C5 110.56(17) .
C3 C2 C5 108.83(17) .
C12 C3 C2 110.65(18) .
C12 C3 C1 110.33(17) .
C2 C3 C1 107.89(16) .
C6 C4 C1 109.76(17) .
C6 C4 C9 110.7(2) .
C1 C4 C9 108.75(18) .
C10 C5 C9 110.80(19) .
C10 C5 C2 109.64(17) .
C9 C5 C2 108.23(19) .
C4 C6 C8 110.13(17) .
C13 C7 C11 109.09(17) .
C13 C7 C14 109.44(19) .
C11 C7 C14 109.5(2) .
C12 C8 C10 109.48(18) .
C12 C8 C6 108.96(18) .
C10 C8 C6 108.62(17) .
C14 C9 C4 110.5(2) .
C14 C9 C5 110.39(19) .
C4 C9 C5 108.58(16) .
C5 C10 C8 110.28(19) .
C2 C11 C7 109.66(18) .
C12 C12 C3 125.0(2) 3_656
C12 C12 C8 124.8(2) 3_656
C3 C12 C8 110.23(15) .
C7 C13 C1 110.0(2) .
C9 C14 C7 109.63(17) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C13 1.529(3) .
C1 C4 1.540(3) .
C1 C3 1.547(3) .
C2 C11 1.526(3) .
C2 C3 1.540(3) .
C2 C5 1.545(3) .
C3 C12 1.519(2) .
C4 C6 1.526(3) .
C4 C9 1.534(3) .
C5 C10 1.526(3) .
C5 C9 1.537(3) .
C6 C8 1.538(3) .
C7 C13 1.520(4) .
C7 C11 1.528(3) .
C7 C14 1.530(3) .
C8 C12 1.519(2) .
C8 C10 1.529(3) .
C9 C14 1.527(3) .
C12 C12 1.333(4) 3_656
