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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/4/13/28/4132833.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_4132833
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            'C32 H16 Br8'
_chemical_formula_weight         1039.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.013(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.519(3)
_cell_length_b                   16.3677(14)
_cell_length_c                   7.2411(5)
_cell_measurement_reflns_used    5930
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     3142.5(5)
_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      123
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0448
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            20479
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.073
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    10.231
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'J́acobson, R. (1998) Private communication\''
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_description       Block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0207
_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)+(0.0371P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0560
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2360
_reflns_number_total             2763
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b06842_si_002.cif
_cod_data_source_block           ZZZE19
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4132833
_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   0.428
_shelx_estimated_absorpt_t_max   0.629
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.02538(13) 0.4857(2) 0.2501(5) 0.0250(7) Uani 1 1 d . .
H1 H 0.0379 0.5401 0.2560 0.030 Uiso 1 1 calc R U
C2 C 0.06770(13) 0.4266(2) 0.2440(4) 0.0203(7) Uani 1 1 d . .
C3 C 0.07095(12) 0.35426(19) 0.1430(4) 0.0191(7) Uani 1 1 d . .
C4 C 0.11524(13) 0.31007(19) 0.1310(4) 0.0203(7) Uani 1 1 d . .
H2 H 0.1154 0.2615 0.0591 0.024 Uiso 1 1 calc R U
C5 C 0.16014(13) 0.3348(2) 0.2221(4) 0.0209(7) Uani 1 1 d . .
C6 C 0.15667(13) 0.4077(2) 0.3226(4) 0.0218(7) Uani 1 1 d . .
C7 C 0.11272(13) 0.4525(2) 0.3320(4) 0.0224(7) Uani 1 1 d . .
H3 H 0.1128 0.5022 0.3997 0.027 Uiso 1 1 calc R U
Br1 Br 0.01473(2) 0.31252(2) 0.00655(4) 0.02252(10) Uani 1 1 d . .
Br2 Br 0.21488(2) 0.44902(2) 0.44904(5) 0.02991(10) Uani 1 1 d . .
C8 C 0.20752(12) 0.2875(2) 0.2066(4) 0.0227(7) Uani 1 1 d . .
H4 H 0.2375 0.3179 0.1881 0.027 Uiso 1 1 calc R U
C9 C 0.21218(12) 0.2070(2) 0.2161(4) 0.0209(7) Uani 1 1 d . .
H5 H 0.2440 0.1826 0.1941 0.025 Uiso 1 1 calc R U
C10 C 0.16837(11) 0.15403(18) 0.2607(4) 0.0165(6) Uani 1 1 d . .
C11 C 0.14549(11) 0.10104(18) 0.1347(4) 0.0155(6) Uani 1 1 d . .
C12 C 0.09701(11) 0.07200(18) 0.1582(4) 0.0160(6) Uani 1 1 d . .
H6 H 0.0820 0.0376 0.0669 0.019 Uiso 1 1 calc R U
C13 C 0.06988(12) 0.09307(18) 0.3162(4) 0.0167(6) Uani 1 1 d . .
C14 C 0.09628(12) 0.13534(19) 0.4550(4) 0.0173(6) Uani 1 1 d . .
C15 C 0.14424(12) 0.16666(19) 0.4274(4) 0.0183(6) Uani 1 1 d . .
H7 H 0.1607 0.1969 0.5229 0.022 Uiso 1 1 calc R U
C16 C 0.01512(12) 0.08091(18) 0.3245(4) 0.0170(6) Uani 1 1 d . .
H8 H 0.0005 0.0726 0.4419 0.020 Uiso 1 1 calc R U
Br3 Br 0.17967(2) 0.07284(2) -0.08467(4) 0.01869(9) Uani 1 1 d . .
Br4 Br 0.06562(2) 0.16173(2) 0.68261(4) 0.02203(10) Uani 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'
Br Br -0.2901 2.4595 '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
C1 C1 C2 139.19(18) 2
C1 C1 H1 110.4 2
C2 C1 H1 110.4 .
C3 C2 C7 115.7(3) .
C3 C2 C1 128.6(3) .
C7 C2 C1 115.2(3) .
C4 C3 C2 122.5(3) .
C4 C3 Br1 116.0(2) .
C2 C3 Br1 121.5(2) .
C3 C4 C5 122.1(3) .
C3 C4 H2 119.0 .
C5 C4 H2 119.0 .
C6 C5 C4 115.1(3) .
C6 C5 C8 123.2(3) .
C4 C5 C8 121.6(3) .
C7 C6 C5 122.7(3) .
C7 C6 Br2 117.8(2) .
C5 C6 Br2 119.4(3) .
C6 C7 C2 121.9(3) .
C6 C7 H3 119.1 .
C2 C7 H3 119.1 .
C9 C8 C5 126.4(3) .
C9 C8 H4 116.8 .
C5 C8 H4 116.8 .
C8 C9 C10 121.2(3) .
C8 C9 H5 119.4 .
C10 C9 H5 119.4 .
C11 C10 C15 117.4(3) .
C11 C10 C9 123.6(3) .
C15 C10 C9 118.3(3) .
C12 C11 C10 122.0(3) .
C12 C11 Br3 118.5(2) .
C10 C11 Br3 119.4(2) .
C11 C12 C13 120.4(3) .
C11 C12 H6 119.8 .
C13 C12 H6 119.8 .
C14 C13 C12 116.7(3) .
C14 C13 C16 121.4(3) .
C12 C13 C16 121.4(3) .
C15 C14 C13 121.9(3) .
C15 C14 Br4 116.6(2) .
C13 C14 Br4 121.3(2) .
C14 C15 C10 120.4(3) .
C14 C15 H7 119.8 .
C10 C15 H7 119.8 .
C16 C16 C13 123.2(4) 2
C16 C16 H8 118.4 2
C13 C16 H8 118.4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.346(7) 2
C1 C2 1.484(5) .
C1 H1 0.9500 .
C2 C3 1.395(5) .
C2 C7 1.408(5) .
C3 C4 1.383(5) .
C3 Br1 1.901(3) .
C4 C5 1.411(5) .
C4 H2 0.9500 .
C5 C6 1.401(5) .
C5 C8 1.482(5) .
C6 C7 1.379(5) .
C6 Br2 1.905(3) .
C7 H3 0.9500 .
C8 C9 1.326(5) .
C8 H4 0.9500 .
C9 C10 1.489(4) .
C9 H5 0.9500 .
C10 C11 1.390(4) .
C10 C15 1.392(4) .
C11 C12 1.384(4) .
C11 Br3 1.900(3) .
C12 C13 1.406(4) .
C12 H6 0.9500 .
C13 C14 1.398(4) .
C13 C16 1.468(4) .
C14 C15 1.389(4) .
C14 Br4 1.901(3) .
C15 H7 0.9500 .
C16 C16 1.333(6) 2
C16 H8 0.9500 .
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
C1 C1 C2 C3 38.3(8) 2 .
C1 C1 C2 C7 -151.2(6) 2 .
C7 C2 C3 C4 0.7(5) . .
C1 C2 C3 C4 171.2(3) . .
C7 C2 C3 Br1 -177.3(2) . .
C1 C2 C3 Br1 -6.7(5) . .
C2 C3 C4 C5 0.7(5) . .
Br1 C3 C4 C5 178.7(2) . .
C3 C4 C5 C6 -0.9(5) . .
C3 C4 C5 C8 -179.3(3) . .
C4 C5 C6 C7 -0.2(5) . .
C8 C5 C6 C7 178.2(3) . .
C4 C5 C6 Br2 -179.0(2) . .
C8 C5 C6 Br2 -0.7(4) . .
C5 C6 C7 C2 1.6(5) . .
Br2 C6 C7 C2 -179.5(2) . .
C3 C2 C7 C6 -1.8(5) . .
C1 C2 C7 C6 -173.6(3) . .
C6 C5 C8 C9 138.1(4) . .
C4 C5 C8 C9 -43.6(5) . .
C5 C8 C9 C10 -5.2(5) . .
C8 C9 C10 C11 111.4(4) . .
C8 C9 C10 C15 -58.7(4) . .
C15 C10 C11 C12 10.3(4) . .
C9 C10 C11 C12 -159.9(3) . .
C15 C10 C11 Br3 -173.9(2) . .
C9 C10 C11 Br3 16.0(4) . .
C10 C11 C12 C13 -2.5(4) . .
Br3 C11 C12 C13 -178.4(2) . .
C11 C12 C13 C14 -7.6(4) . .
C11 C12 C13 C16 164.6(3) . .
C12 C13 C14 C15 10.1(4) . .
C16 C13 C14 C15 -162.1(3) . .
C12 C13 C14 Br4 -176.0(2) . .
C16 C13 C14 Br4 11.8(4) . .
C13 C14 C15 C10 -2.4(5) . .
Br4 C14 C15 C10 -176.6(2) . .
C11 C10 C15 C14 -7.8(4) . .
C9 C10 C15 C14 162.9(3) . .
C14 C13 C16 C16 144.7(2) . 2
C12 C13 C16 C16 -27.1(4) . 2
