Iterative Synthesis of Oligo[n]rotaxanes in Excellent Yield.
Lewis, James E. M.; Winn, Joby; Cera, Luca; Goldup, Stephen M.; Journal of the American Chemical Society 138 (2016) 16329–16336; doi:10.1021/jacs.6b08958

data_4131054
_publ_section_title
;
 Iterative Synthesis of Oligo[n]rotaxanes in Excellent Yield.
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16329
_journal_page_last               16336
_journal_paper_doi               10.1021/jacs.6b08958
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C58 H65 N5 O4'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_cell_angle_alpha                90
_cell_angle_beta                 110.666(5)
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_cell_length_a                   20.878(3)
_cell_length_b                   11.7961(13)
_cell_length_c                   21.677(3)
_cell_measurement_reflns_used    4358
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.9
_cell_measurement_theta_min      2.5
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn944+ (2x2 bin mode)'
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_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
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_diffrn_reflns_point_group_measured_fraction_full 0.993
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_exptl_absorpt_coefficient_mu    0.588
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_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
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_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.285
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_refine_ls_number_reflns         9102
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0705P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1484
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5218
_reflns_number_total             9102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b08958_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4995.1(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4131054
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_checksum              33731
_shelx_hkl_checksum              64432