Metallosupramolecular poly[2]pseudorotaxane constructed by metal coordination and crown-ether-based molecular recognition.
Wei, Peifa; Li, Jinying; Yan, Xuzhou; Zhou, Qizhong; Organic letters 16 (2014) 126–129; doi:10.1021/ol403111e

data_1513559
_publ_section_title
;
 Metallosupramolecular poly[2]pseudorotaxane constructed by metal
 coordination and crown-ether-based molecular recognition.
;
_journal_issue                   1
_journal_name_full               'Organic letters'
_journal_page_first              126
_journal_page_last               129
_journal_paper_doi               10.1021/ol403111e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
;
C58 H62 N2 O14, C24 H16 N4, 2(F6 P), 2(CH3 CN), 0.5(C6 H14 O) 
;
_chemical_formula_sum            'C89 H91 F12 N8 O14.5 P2'
_chemical_formula_weight         1794.64
_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                88.779(3)
_cell_angle_beta                 87.358(3)
_cell_angle_gamma                82.905(3)
_cell_formula_units_Z            1
_cell_length_a                   12.1292(5)
_cell_length_b                   12.9727(5)
_cell_length_c                   15.0790(6)
_cell_measurement_reflns_used    4370
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.4398
_cell_measurement_theta_min      3.1220
_cell_volume                     2351.69(16)
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15117
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011) 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             935
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.694
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.608
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8589
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      1.618
_refine_ls_R_factor_all          0.1819
_refine_ls_R_factor_gt           0.1430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4090
_refine_ls_wR_factor_ref         0.4389
_reflns_number_gt                5422
_reflns_number_total             8589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol403111e_si_002.cif
_cod_data_source_block           120919_yxz_h11g13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 
;
_cod_original_cell_volume        2351.70(16)
_cod_original_formula_sum        'C89 H91 F12 N8 O14.50 P2'
_cod_database_code               1513559