Controlling the selective synthesis of [2]- and [3]rotaxanes by intermolecular steric hindrance between the macrocyclic hosts.
Ye, Zecong; Wang, Jian; Kothapalli, Sudarshana Santhosh Kumar; Yang, Zhiyao; Chen, Lixi; Xu, Weitao; Cai, Yimin; Zhang, Tinghui; Xiao, Xin; Deng, Pengchi; Feng, Wen; Yuan, Lihua; Chemical communications (Cambridge, England) 56 (2020) 1066–1069; doi:10.1039/c9cc08253k

data_7125693
_publ_section_title
;
 Controlling the selective synthesis of [2]- and [3]rotaxanes by
 intermolecular steric hindrance between the macrocyclic hosts.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1066
_journal_page_last               1069
_journal_paper_doi               10.1039/c9cc08253k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C89 H125 Cl3 N8 O12'
_chemical_formula_weight         1605.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-30 deposited with the CCDC.	2019-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.299(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   56.2981(12)
_cell_length_c                   19.6862(4)
_cell_measurement_reflns_used    10714
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.7420
_cell_measurement_theta_min      3.7760
_cell_volume                     17878.1(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_point_group_measured_fraction_full 0.989
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_diffrn_reflns_theta_full        66.007
_diffrn_reflns_theta_max         66.007
_diffrn_reflns_theta_min         3.295
_exptl_absorpt_coefficient_mu    1.425
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
_exptl_crystal_F_000             6896
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_refine_diff_density_max         1.085
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         30828
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_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1437
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1024P)^2^+28.5431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2401
_refine_ls_wR_factor_ref         0.2818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19084
_reflns_number_total             30828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08253k2.cif
_cod_data_source_block           oo
_cod_depositor_comments
'Adding full bibliography for 7125693--7125694.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7125693
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.754
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_shelx_res_checksum              73237