Silver(I) Ion Assisted Assembly of One-Dimensional Polyrotaxanes Incorporating Cucurbit[6]uril
Wang, Zhi-Bin; Zhu, Hui-Fang; Zhao, Min; Li, Yi-Zhi; Okamura, Taka-aki; Sun, Wei-Yin; Chen, Hui-Lan; Ueyama, Norikazu; Crystal Growth & Design 6 (2006) 1420–; doi:10.1021/cg060062m

data_4508666
_publ_section_title
;
 Silver(I) Ion Assisted Assembly of One-Dimensional Polyrotaxanes
 Incorporating Cucurbit[6]uril
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1420
_journal_paper_doi               10.1021/cg060062m
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety
'C36 H36 N24 O12, C18 H28 N4, 2(NO3), 0.3(H2O), 0.3(H2O), 0.4(H2O)'
_chemical_formula_sum            'C54 H66 N30 O19'
_chemical_formula_weight         1439.37
_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                83.050(3)
_cell_angle_beta                 81.650(3)
_cell_angle_gamma                81.720(3)
_cell_formula_units_Z            2
_cell_length_a                   14.5600(13)
_cell_length_b                   15.0070(12)
_cell_length_c                   15.239(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3243.0(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS, Siemens '
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL, Siemens '
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2\q/\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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13256
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        0.001
_diffrn_standards_number         97
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XPREP, Bruker(2000)'
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         12722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0657
_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^)+(0.0600P)^2^+1.9500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                8878
_reflns_number_total             12722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060062msup1.cif
_cod_data_source_block           w2
_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 2.4.2 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      'P-1   '
_cod_database_code               4508666