Cadmium- and zinc-directed assembly of nano-sized, resorcarene-based host architectures which strongly bind C60
Fox, O. Danny; Wilkinson, Emma J. S.; Beer, Paul D.; Drew, Michael G. B.; Chemical Communications  (2000) 391–; doi:10.1039/b000481m

data_7110858
_publ_section_title
;
 Cadmium- and zinc-directed assembly of nano-sized, resorcarene-based host
 architectures which strongly bind C60
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              391
_journal_paper_doi               10.1039/b000481m
_journal_year                    2000
_chemical_formula_sum            'C258 H408 Cd6 N18 O57 S24'
_chemical_formula_weight         6117.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   37.517(44)
_cell_length_b                   37.517(44)
_cell_length_c                   56.042(65)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    293(2)
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_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 10 min'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_sigmaI/netI    0.1286
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_diffrn_reflns_limit_h_min       -31
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.892
_exptl_crystal_F_000             19260
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.282
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7089
_refine_ls_number_restraints     22
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_refine_ls_restrained_S_obs      1.291
_refine_ls_R_factor_all          0.2427
_refine_ls_R_factor_obs          0.1120
_refine_ls_shift/esd_max         -1.453
_refine_ls_shift/esd_mean        0.067
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1913P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3646
_refine_ls_wR_factor_obs         0.2956
_reflns_number_observed          2754
_reflns_number_total             7091
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000481msup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1913P)^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^)+(0.1913P)^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_original_cell_volume        68312.5(1393)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7110858