Efficient Multicomponent Active Template Synthesis of Catenanes.
Lewis, James E. M.; Modicom, Florian; Goldup, Stephen M.; Journal of the American Chemical Society 140 (2018) 4787–4791; doi:10.1021/jacs.8b01602

data_4132106
_publ_section_title
;
 Efficient Multicomponent Active Template Synthesis of Catenanes.
;
_journal_issue                   14
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4787
_journal_page_last               4791
_journal_paper_doi               10.1021/jacs.8b01602
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C62 H65 N9 O4'
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_space_group_crystal_system      triclinic
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_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_length_b                   20.1467(2)
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_cell_measurement_temperature    100(2)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
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_diffrn_reflns_number            144979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.379
_diffrn_reflns_theta_min         2.424
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.80293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       plate
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.150
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_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.1001
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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^)+(0.0432P)^2^+3.5348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23977
_reflns_number_total             31480
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b01602_si_004.cif
_cod_data_source_block           shelx
_cod_database_code               4132106
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              91253
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