Cation-reinforced donor-acceptor pseudorotaxanes
Pascu, Sofia I.; Jarrosson, Thibaut; Naumann, Christoph; Otto, Sijbren; Kaiser, Guido; Sanders, Jeremy K. M.; New Journal of Chemistry 29 (2005) 80–; doi:10.1039/b415418e

data_7052454
_publ_section_title
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 Cation-reinforced donor-acceptor pseudorotaxanes
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              80
_journal_paper_doi               10.1039/b415418e
_journal_volume                  29
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C38 H56 I2 Li2 O14 '
_chemical_formula_sum            'C38 H56 I2 Li2 O14'
_chemical_formula_weight         1004.55
_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
_cell_angle_alpha                72.355(2)
_cell_angle_beta                 88.102(2)
_cell_angle_gamma                81.429(2)
_cell_formula_units_Z            1
_cell_length_a                   7.566(1)
_cell_length_b                   10.3074(14)
_cell_length_c                   15.598(2)
_cell_measurement_reflns_used    8794
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      2.64
_cell_volume                     1146.2(3)
_computing_cell_refinement
;
Bruker SAINT version 6.36a (Bruker, 2002)
;
_computing_data_collection
;
SMART (Siemens, 1993)
;
_computing_data_reduction
;
Bruker SAINT version 6.36a (Bruker, 2002)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
SHELXS 86 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type
;
Bruker AXS SMART 1K CCD diffractometer
;
_diffrn_measurement_method       'thin slice \w-scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS, Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6923
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11642
_diffrn_reflns_theta_full        23.402
_diffrn_reflns_theta_max         29.252
_diffrn_reflns_theta_min         2.033
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

Correction applied by SADABS - note that the transmission factors are
not real since they include corrections for beam decay and possibly
crystal decay (the two cannot be distinguished).
The numbers listed in the CIF are those calculated by CRYSTALS.
;
_exptl_crystal_colour            ' needle '
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       ' colourless '
_exptl_crystal_F_000             508.000
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.40
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9607
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.007556
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2
A~i~ are:
0.228 0.242 0.862E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0435
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0367
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                5650
_reflns_number_total             6117
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b415418e.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C38 H56 I2 Li2 O14 '
_cod_database_code               7052454