Heating Activated Isomeric All-hydrocarbon Molecular Receptors for Fullerene Separation
Yang, Yu-Dong; Gong, Han-Yuan; Chemical Communications  (2019) –; doi:10.1039/C8CC09911A

data_7122981
_publ_section_title
;
 Heating Activated Isomeric All-hydrocarbon Molecular Receptors for
 Fullerene Separation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09911A
_journal_year                    2019
_chemical_formula_sum            'C126 H66 Cl4'
_chemical_formula_weight         1721.58
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-01-30 deposited with the CCDC.    2019-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   44.4974(6)
_cell_length_b                   16.3918(2)
_cell_length_c                   22.3586(2)
_cell_measurement_reflns_used    19179
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      62.496
_cell_measurement_theta_min      3.488
_cell_volume                     16308.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector_area_resol_mean 10.6254
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.882
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            101048
_diffrn_reflns_point_group_measured_fraction_full 0.650
_diffrn_reflns_point_group_measured_fraction_max 0.738
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         62.496
_diffrn_reflns_theta_min         3.488
_exptl_absorpt_coefficient_mu    1.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49480
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       prism
_exptl_crystal_F_000             7120
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
;
_refine_diff_density_max         0.975
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details
;
 Flack x determined using 4552 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   2.3(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     865
_refine_ls_number_reflns         19179
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.1493
_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^)+(0.1100P)^2^+190.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3413
_refine_ls_wR_factor_ref         0.3472
_reflns_Friedel_coverage         0.433
_reflns_Friedel_fraction_full    0.404
_reflns_Friedel_fraction_max     0.459
_reflns_number_gt                17383
_reflns_number_total             19179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc09911a9.cif
_cod_data_source_block           O
_cod_database_code               7122981
_shelxl_version_number           2014-3
_shelx_res_checksum              30110