Spectroscopic and crystallographic studies on the stability of self-assembled coordination nanotubesElectronic supplementary information (ESI) available: Crystallography section; Figs. S1???9: 1H, 13C, H???H and C???H COSY NMR spectra for 2b??314+(isomer A) and 2a??420+. See http://www.rsc.org/suppdata/cc/b2/b205194j/
Aoyagi, Masaru; Tashiro, Shohei; Tominaga, Masahide; Biradha, Kumar; Fujita, Makoto; Chemical Communications  (2002) 2036–; doi:10.1039/b205194j

data_7114018
_publ_section_title
;
 Spectroscopic and crystallographic studies on the stability of
 self-assembled coordination nanotubesElectronic supplementary information
 (ESI) available: Crystallography section; Figs. S1???9: 1H, 13C, H???H
 and C???H COSY NMR spectra for 2b??314+(isomer A) and 2a??420+. See
 http://www.rsc.org/suppdata/cc/b2/b205194j/
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2036
_journal_paper_doi               10.1039/b205194j
_journal_year                    2002
_chemical_formula_sum            'C124 H218 N44 O85 Pd8'
_chemical_formula_weight         4536.62
_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                107.271(3)
_cell_angle_beta                 91.243(3)
_cell_angle_gamma                114.438(3)
_cell_formula_units_Z            2
_cell_length_a                   17.549(2)
_cell_length_b                   20.344(3)
_cell_length_c                   29.840(4)
_cell_measurement_temperature    153(2)
_cell_volume                     9133(2)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       Hemisphere
_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  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            48058
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.8796
_exptl_absorpt_correction_T_min  0.8796
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             4636
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         5.369
_refine_diff_density_min         -5.000
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2188
_refine_ls_number_reflns         31565
_refine_ls_number_restraints     643
_refine_ls_restrained_S_all      1.949
_refine_ls_R_factor_all          0.1823
_refine_ls_R_factor_gt           0.1318
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3226
_refine_ls_wR_factor_ref         0.3368
_reflns_number_gt                21435
_reflns_number_total             31565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205194j.txt
_cod_data_source_block           2b-3
_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/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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_sg_symbol_H-M      P-1
_cod_database_code               7114018