Construction of a double-walled carbon nanoring.
Zhao, Chong; Liu, Fupin; Feng, Lai; Nie, Mingzhe; Lu, Yuxi; Zhang, Jie; Wang, Chunru; Wang, Taishan; Nanoscale 13 (2021) 4880–4886; doi:10.1039/d0nr08931a

data_1560234
_publ_section_title
;
 Construction of a double-walled carbon nanoring.
;
_journal_issue                   9
_journal_name_full               Nanoscale
_journal_page_first              4880
_journal_page_last               4886
_journal_paper_doi               10.1039/d0nr08931a
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C55 H38 Cl2'
_chemical_formula_sum            'C55 H38 Cl2'
_chemical_formula_weight         769.75
_chemical_name_common            ;6cpp@12cpp;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-30 deposited with the CCDC.	2021-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.509(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2639(6)
_cell_length_b                   22.294(2)
_cell_length_c                   30.280(4)
_cell_measurement_reflns_used    37411
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      3.398
_cell_volume                     4209.0(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2142
_diffrn_reflns_av_unetI/netI     0.2773
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            37411
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.398
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0018(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         9593
_refine_ls_number_restraints     366
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.3507
_refine_ls_R_factor_gt           0.1876
_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/[\s^2^(Fo^2^)+(0.1571P)^2^+2.6101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3752
_refine_ls_wR_factor_ref         0.4620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2971
_reflns_number_total             9593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr08931a2.cif
_cod_data_source_block           6cpp@12cpp
_cod_depositor_comments          'Adding full bibliography for 1560234.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560234
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              16167
_shelx_fab_checksum              17608