Effective separation of single-walled carbon nanotubes and their very different electrochemical behaviours.
Zhang, Xin; Chen, Lin; Chen, Xiang-Yu; Zhang, Hanzhi; Yang, Liuqing; Yang, Fengchun; Chemical communications (Cambridge, England) 52 (2016) 9287–9290; doi:10.1039/c6cc04139f

data_7124718
_publ_section_title
;
 Effective separation of single-walled carbon nanotubes and their very
 different electrochemical behaviours.
;
_journal_issue                   59
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9287
_journal_page_last               9290
_journal_paper_doi               10.1039/c6cc04139f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C28 H20 O2'
_chemical_formula_sum            'C28 H20 O2'
_chemical_formula_weight         388.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-16 deposited with the CCDC.
2016-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.830(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.4569(10)
_cell_length_b                   19.807(2)
_cell_length_c                   21.941(2)
_cell_measurement_reflns_used    3742
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.822
_cell_measurement_theta_min      2.400
_cell_volume                     4080.7(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20622
_diffrn_reflns_point_group_measured_fraction_full 0.753
_diffrn_reflns_point_group_measured_fraction_max 0.753
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         0.935
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.136
_exptl_transmission_factor_max   0.989
_exptl_transmission_factor_min   0.973
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 1933 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_extinction_coef       0.0143(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         10957
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0550P)^2^+0.3159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1277
_reflns_Friedel_coverage         0.464
_reflns_Friedel_fraction_full    0.494
_reflns_Friedel_fraction_max     0.494
_reflns_number_gt                7825
_reflns_number_total             10957
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc04139f2.cif
_cod_data_source_block           xb7497_0m
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7124718
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              60112
_shelx_hkl_checksum              96949