A circular tris[2]catenane from molecular ?figure-of-eight?Electronic supplementary information (ESI) available: physical properties of 1 and CSI-MS data for 1, (1)2, and (1)3. See http://www.rsc.org/suppdata/cc/b4/b407108e/
Hori, Akiko; Yamashita, Ken-ichi; Kusukawa, Takahiro; Akasaka, Akihiko; Biradha, Kumar; Fujita, Makoto; Chemical Communications  (2004) 1798–1799; doi:10.1039/b407108e

data_7111355
_publ_section_title
;
 A circular tris[2]catenane from molecular ?figure-of-eight?Electronic
 supplementary information (ESI) available: physical properties of 1 and
 CSI-MS data for 1, (1)2, and (1)3. See
 http://www.rsc.org/suppdata/cc/b4/b407108e/
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1798
_journal_page_last               1799
_journal_paper_doi               10.1039/b407108e
_journal_year                    2004
_chemical_formula_sum            'C100 H88 F16 N6 O10 Pd'
_chemical_formula_weight         1944.16
_chemical_name_common            'Pd(ii) complex.ether'
_chemical_name_systematic
;
?
;
_chemical_temperature_decomposition 473
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.052(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.485(3)
_cell_length_b                   9.562(2)
_cell_length_c                   30.234(6)
_cell_measurement_reflns_used    4040
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     4342.7(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT & SADABS'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega scan'
_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  0.1075
_diffrn_reflns_av_sigmaI/netI    0.1544
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            27666
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.9543
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.421
_refine_diff_density_min         -2.312
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         10386
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1821
_refine_ls_R_factor_gt           0.0917
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.1526P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2700
_reflns_number_gt                5118
_reflns_number_total             10386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b407108esup1.cif
_cod_data_source_block           nk062p21n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '473
dec.'. The value '473 dec.' was changed to
'473'.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7111355