[2]Pseudorotaxanes and [2]catenanes constructed by oxacalixcrowns/viologen molecular recognition motifs.
Liu, Hua; Li, Xiao-Yan; Zhao, Xiao-Li; Liu, Yahu A.; Li, Jiu-Sheng; Jiang, Biao; Wen, Ke; Organic letters 16 (2014) 5894–5897; doi:10.1021/ol502869u

data_1518175
_publ_section_title
;
 [2]Pseudorotaxanes and [2]catenanes constructed by
 oxacalixcrowns/viologen molecular recognition motifs.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5894
_journal_page_last               5897
_journal_paper_doi               10.1021/ol502869u
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C74 H64 F24 N8 O10 P4'
_chemical_formula_weight         1805.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.073(2)
_cell_angle_beta                 88.936(2)
_cell_angle_gamma                86.633(2)
_cell_formula_units_Z            4
_cell_length_a                   13.6675(8)
_cell_length_b                   27.6576(16)
_cell_length_c                   28.2284(16)
_cell_measurement_temperature    173(2)
_cell_volume                     9411.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       33
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_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.82
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.9614
_exptl_absorpt_correction_T_min  0.9378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         33044
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1342P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2292
_reflns_number_gt                17423
_reflns_number_total             33044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol502869u_si_004.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 1518175--1518177.cif.
;
_cod_original_cell_volume        9411.2(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1518175