Multicomponent Self-Assembly: Generation of Rigid-Rack Multimetallic Pseudorotaxanes
Hanadi Sleiman; Paul N. W. Baxter; Jean-Marie Lehn; Karri Airola; Kari Rissanen; Inorganic Chemistry 36 (1997) 4734–4742; doi:10.1021/ic9702227

data_4323624
_publ_section_title
;
 Multicomponent Self-Assembly: Generation of Rigid-Rack Multimetallic
 Pseudorotaxanes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4734
_journal_page_last               4742
_journal_paper_doi               10.1021/ic9702227
_journal_volume                  36
_journal_year                    1997
_chemical_formula_structural
'C26 H18 N4 2Cu+ 2C34 H34 N2 O6 2PF6- C7H9 CH3NO2'
_chemical_formula_sum            'C102 H94 Cu2 F12 N9 O14 P2'
_chemical_formula_weight         2086.88
_chemical_name_common            '[3]-pseudorotaxane complex'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.199(2)
_cell_length_b                   25.264(1)
_cell_length_c                   31.072(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      10.64
_cell_volume                     10361(2)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'CADRED (Enraf-Nonius, 1988)'
_computing_molecular_graphics    'SCHAKAL 92 (Keller, 1992)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       two-theta/omega-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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14536
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count '300 (intensity)'
_diffrn_standards_interval_time  '120 (orientation)'
_diffrn_standards_number         '2 (intensity), 3 (orientation)'
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prisms
_exptl_crystal_F_000             4308
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.110
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.759
_refine_ls_goodness_of_fit_obs   1.982
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1123
_refine_ls_number_reflns         13205
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.847
_refine_ls_restrained_S_obs      1.978
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_obs          0.0964
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'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_all         0.2780
_refine_ls_wR_factor_obs         0.2422
_reflns_number_observed          9012
_reflns_number_total             13237
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9702227_2.cif
_cod_data_source_block           3f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323624