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#$Date: 2019-11-26 05:36:01 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242727 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/28/4132829.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_4132829
loop_
_publ_author_name
'Povie, Guillaume'
'Segawa, Yasutomo'
'Nishihara, Taishi'
'Miyauchi, Yuhei'
'Itami, Kenichiro'
_publ_section_title
;
 Synthesis and Size-Dependent Properties of [12], [16], and [24]Carbon
 Nanobelts.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10054
_journal_page_last               10059
_journal_paper_doi               10.1021/jacs.8b06842
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C56 H40 O2'
_chemical_formula_weight         744.88
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.389(2)
_cell_length_b                   15.389(2)
_cell_length_c                   15.389(2)
_cell_measurement_reflns_used    3993
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.2
_cell_volume                     3644.4(8)
_computing_cell_refinement
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_data_collection
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_data_reduction
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      143
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48979
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.963
_diffrn_reflns_theta_max         24.963
_diffrn_reflns_theta_min         3.243
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'J́acobson, R. (1998) Private communication\''
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       Block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1074
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0681P)²+1.4618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                854
_reflns_number_total             1074
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b06842_si_002.cif
_cod_data_source_block           12CNB
_cod_original_cell_volume        3644.4(14)
_cod_database_code               4132829
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -z+1/2, x+1/2'
'z+1/2, x, -y+1/2'
'y+1/2, z, -x+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-y, -z, -x'
'-x+1/2, -y, z+1/2'
'-z, -x, -y'
'z+1/2, -x+1/2, -y'
'-x, -y, -z'
'-y, z-1/2, -x-1/2'
'-z-1/2, -x, y-1/2'
'-y-1/2, -z, x-1/2'
'z, -x-1/2, y-1/2'
'-y-1/2, z-1/2, x'
'-x, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'y, z, x'
'x-1/2, y, -z-1/2'
'z, x, y'
'-z-1/2, x-1/2, y'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.54792(12) 0.29960(11) 0.57512(13) 0.0353(5) Uani 1 1 d . . . . .
H1 H 0.5993 0.3334 0.5693 0.042 Uiso 1 1 calc R U . . .
C2 C 0.54130(12) 0.23647(11) 0.64407(12) 0.0326(5) Uani 1 1 d . . . . .
C3 C 0.61535(12) 0.19212(12) 0.67163(12) 0.0343(5) Uani 1 1 d . . . . .
H2 H 0.6711 0.2148 0.6580 0.041 Uiso 1 1 calc R U . . .
C4 C 0.60899(12) 0.11474(12) 0.71897(11) 0.0324(5) Uani 1 1 d . . . . .
C5 C 0.51893(12) 0.01834(12) 0.81095(12) 0.0348(5) Uani 1 1 d . . . . .
H3 H 0.4734 0.0133 0.8523 0.042 Uiso 1 1 calc R U . . .
C6 C 0.52777(12) 0.09704(12) 0.76036(11) 0.0325(5) Uani 1 1 d . . . . .
C7 C 0.45457(12) 0.14435(12) 0.73673(11) 0.0331(5) Uani 1 1 d . . . . .
H4 H 0.4015 0.1348 0.7668 0.040 Uiso 1 1 calc R U . . .
C8 C 0.45733(12) 0.20598(11) 0.66941(12) 0.0321(5) Uani 1 1 d . . . . .
O1 O 0.6577(3) 0.1384(4) 0.4705(4) 0.0617(15) Uani 0.3333 1 d D . P A -1
C9 C 0.6766(7) 0.1581(8) 0.3824(5) 0.064(3) Uani 0.3333 1 d D . P A -1
H5 H 0.7400 0.1547 0.3720 0.077 Uiso 0.3333 1 calc R U P A -1
H6 H 0.6567 0.2176 0.3682 0.077 Uiso 0.3333 1 calc R U P A -1
C10 C 0.6283(7) 0.0908(9) 0.3253(5) 0.064(3) Uani 0.3333 1 d D . P A -1
H7 H 0.6663 0.0410 0.3106 0.077 Uiso 0.3333 1 calc R U P A -1
H8 H 0.6065 0.1175 0.2710 0.077 Uiso 0.3333 1 calc R U P A -1
C11 C 0.5511(11) 0.0621(15) 0.3863(5) 0.070(4) Uani 0.3333 1 d D . P A -1
H9 H 0.4978 0.0958 0.3737 0.085 Uiso 0.3333 1 calc R U P A -1
H10 H 0.5384 -0.0006 0.3796 0.085 Uiso 0.3333 1 calc R U P A -1
C12 C 0.5851(7) 0.0820(9) 0.4766(5) 0.0387(17) Uani 0.3333 1 d D . P A -1
H11 H 0.5389 0.1098 0.5116 0.046 Uiso 0.3333 1 calc R U P A -1
H12 H 0.6024 0.0274 0.5058 0.046 Uiso 0.3333 1 calc R U P A -1
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'
O O 0.0106 0.0060 '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
C5 C1 C2 120.38(17) 18_655 .
C5 C1 H1 119.8 18_655 .
C2 C1 H1 119.8 . .
C3 C2 C8 119.69(17) . .
C3 C2 C1 119.72(16) . .
C8 C2 C1 119.07(17) . .
C2 C3 C4 121.17(17) . .
C2 C3 H2 119.4 . .
C4 C3 H2 119.4 . .
C3 C4 C6 117.09(16) . .
C3 C4 C8 122.02(16) . 17_566
C6 C4 C8 118.23(16) . 17_566
C1 C5 C6 120.22(17) 17_566 .
C1 C5 H3 119.9 17_566 .
C6 C5 H3 119.9 . .
C7 C6 C4 119.51(16) . .
C7 C6 C5 120.23(16) . .
C4 C6 C5 118.80(16) . .
C6 C7 C8 121.46(16) . .
C6 C7 H4 119.3 . .
C8 C7 H4 119.3 . .
C7 C8 C2 116.76(17) . .
C7 C8 C4 122.58(17) . 18_655
C2 C8 C4 117.89(16) . 18_655
C12 O1 C9 110.8(5) . .
O1 C9 C10 107.5(5) . .
O1 C9 H5 110.2 . .
C10 C9 H5 110.2 . .
O1 C9 H6 110.2 . .
C10 C9 H6 110.2 . .
H5 C9 H6 108.5 . .
C9 C10 C11 102.1(6) . .
C9 C10 H7 111.3 . .
C11 C10 H7 111.3 . .
C9 C10 H8 111.3 . .
C11 C10 H8 111.3 . .
H7 C10 H8 109.2 . .
C12 C11 C10 103.3(6) . .
C12 C11 H9 111.1 . .
C10 C11 H9 111.1 . .
C12 C11 H10 111.1 . .
C10 C11 H10 111.1 . .
H9 C11 H10 109.1 . .
O1 C12 C11 109.5(5) . .
O1 C12 H11 109.8 . .
C11 C12 H11 109.8 . .
O1 C12 H12 109.8 . .
C11 C12 H12 109.8 . .
H11 C12 H12 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.348(3) 18_655
C1 C2 1.442(3) .
C1 H1 0.9500 .
C2 C3 1.394(3) .
C2 C8 1.429(3) .
C3 C4 1.400(3) .
C3 H2 0.9500 .
C4 C6 1.429(2) .
C4 C8 1.461(3) 17_566
C5 C1 1.348(3) 17_566
C5 C6 1.446(3) .
C5 H3 0.9500 .
C6 C7 1.390(3) .
C7 C8 1.405(3) .
C7 H4 0.9500 .
C8 C4 1.461(3) 18_655
O1 C12 1.417(7) .
O1 C9 1.419(7) .
C9 C10 1.548(7) .
C9 H5 0.9900 .
C9 H6 0.9900 .
C10 C11 1.577(9) .
C10 H7 0.9900 .
C10 H8 0.9900 .
C11 C12 1.515(7) .
C11 H9 0.9900 .
C11 H10 0.9900 .
C12 H11 0.9900 .
C12 H12 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 C1 C2 C3 146.65(18) 18_655 .
C5 C1 C2 C8 -19.2(3) 18_655 .
C8 C2 C3 C4 4.3(3) . .
C1 C2 C3 C4 -161.47(16) . .
C2 C3 C4 C6 -18.6(3) . .
C2 C3 C4 C8 142.51(18) . 17_566
C3 C4 C6 C7 14.7(2) . .
C8 C4 C6 C7 -147.24(17) 17_566 .
C3 C4 C6 C5 -179.12(15) . .
C8 C4 C6 C5 19.0(2) 17_566 .
C1 C5 C6 C7 147.37(18) 17_566 .
C1 C5 C6 C4 -18.8(3) 17_566 .
C4 C6 C7 C8 3.7(3) . .
C5 C6 C7 C8 -162.33(17) . .
C6 C7 C8 C2 -18.0(3) . .
C6 C7 C8 C4 142.80(17) . 18_655
C3 C2 C8 C7 13.9(2) . .
C1 C2 C8 C7 179.83(16) . .
C3 C2 C8 C4 -147.73(17) . 18_655
C1 C2 C8 C4 18.1(2) . 18_655
C12 O1 C9 C10 -16.0(14) . .
O1 C9 C10 C11 24.8(14) . .
C9 C10 C11 C12 -24(2) . .
C9 O1 C12 C11 -1(2) . .
C10 C11 C12 O1 16(3) . .
