High yielding self-assembly favored by preorganization.
Zhang, Chi; Jiao, Tianyu; Tong, Lu; Wang, Hongye; Pan, Yuanjiang; Li, Hao; Chemical communications (Cambridge, England) 56 (2020) 3903–3906; doi:10.1039/d0cc00898b

data_7126092
_publ_section_title
;
 High yielding self-assembly favored by preorganization.
;
_journal_issue                   27
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3903
_journal_page_last               3906
_journal_paper_doi               10.1039/d0cc00898b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '2(C H Cl3), C60 H51 N3'
_chemical_formula_sum            'C62 H53 Cl6 N3'
_chemical_formula_weight         1052.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-03 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                106.247(6)
_cell_angle_beta                 109.671(8)
_cell_angle_gamma                101.252(7)
_cell_formula_units_Z            2
_cell_length_a                   13.119(3)
_cell_length_b                   15.227(2)
_cell_length_c                   15.449(4)
_cell_measurement_reflns_used    632
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      48.90
_cell_measurement_theta_min      7.57
_cell_volume                     2643.3(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      169.95
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_av_unetI/netI     0.1384
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29216
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.956
_diffrn_reflns_theta_min         2.776
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1061 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.8066.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         9977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+0.4225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.2282
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4719
_reflns_number_total             9977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00898b2.cif
_cod_data_source_block           190925zc_2_0m
_cod_depositor_comments
'Adding full bibliography for 7126091--7126093.cif.'
_cod_original_cell_volume        2643.3(9)
_cod_database_code               7126092
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.958
_shelx_estimated_absorpt_t_min   0.811
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1S(H1S), C2S(H2S)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C36(H36A,H36B), C53(H53A,H53B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C10(H10), C11(H11), C14(H14), C17(H17),
 C18(H18), C21(H21), C24(H24), C26(H26), C28(H28), C30(H30), C32(H32), C33(H33),
  C37(H37), C39(H39), C40(H40), C43(H43), C47(H47), C48(H48), C50(H50),
 C52(H52), C55(H55), C56(H56), C59(H59)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C35(H35A,H35B,H35C), C44(H44A,H44B,
 H44C), C51(H51A,H51B,H51C), C60(H60A,H60B,H60C)
;
_shelx_res_checksum              63279
_olex2_submission_special_instructions 'No special instructions were received'