Supramolecular Side-Chain Poly[2]pseudorotaxanes Formed by Orthogonal Coordination-Driven Self-Assembly and Crown-Ether-Based Host-Guest Interactions.
Xing, Hao; Wei, Peifa; Yan, Xuzhou; Organic letters 16 (2014) 2850–2853; doi:10.1021/ol500983k

data_1516043
_publ_section_title
;
 Supramolecular Side-Chain Poly[2]pseudorotaxanes Formed by Orthogonal
 Coordination-Driven Self-Assembly and Crown-Ether-Based Host-Guest
 Interactions.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2850
_journal_page_last               2853
_journal_paper_doi               10.1021/ol500983k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
;
C38 H46 N2 O10, C12 H14 N2, 2(F6 P), 1.5(CH3 CN)
;
_chemical_formula_sum            'C53 H64.5 F12 N5.5 O10 P2'
_chemical_formula_weight         1228.54
_chemical_name_systematic
; 
 ? 
;
_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                67.410(4)
_cell_angle_beta                 87.040(4)
_cell_angle_gamma                85.923(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9871(5)
_cell_length_b                   15.0321(6)
_cell_length_c                   19.4495(9)
_cell_measurement_reflns_used    5075
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.4499
_cell_measurement_theta_min      2.8876
_cell_volume                     2957.3(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18454
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_correction_T_min  0.9475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.344
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         10806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0839
_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^)+(0.1464P)^2^+1.6971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2402
_refine_ls_wR_factor_ref         0.2627
_reflns_number_gt                7640
_reflns_number_total             10806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol500983k_si_002.cif
_cod_data_source_block           131226_xh_23_h_para
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1516043.cif.
;
_cod_original_formula_sum        'C53 H64.50 F12 N5.50 O10 P2'
_cod_database_code               1516043