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_4132105
_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            'C64 H71 N5 O4'
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_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                99.092(2)
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_cell_length_b                   10.8306(2)
_cell_length_c                   27.6685(5)
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_cell_measurement_theta_min      3.2800
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0302
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_diffrn_reflns_Laue_measured_fraction_full 0.993
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_point_group_measured_fraction_full 0.993
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_diffrn_reflns_theta_max         70.262
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_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  1.0000
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.050
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_refine_diff_density_max         0.486
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_refine_ls_extinction_method     none
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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^)+(0.0460P)^2^+0.8345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8440
_reflns_number_total             9823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b01602_si_003.cif
_cod_data_source_block           shelx
_cod_database_code               4132105
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              81107
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