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_7110857
_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            'C288 H450 Cd6 N18 O48 S24'
_chemical_formula_weight         6376.5
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   37.653(42)
_cell_length_b                   37.653(42)
_cell_length_c                   55.359(63)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    293(2)
_cell_volume                     67970(13)
_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'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            12685
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         all
_exptl_absorpt_coefficient_mu    0.44
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.935
_exptl_crystal_F_000             20160
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.103
_refine_ls_goodness_of_fit_obs   1.269
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6899
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.107
_refine_ls_restrained_S_obs      1.268
_refine_ls_R_factor_all          0.2044
_refine_ls_R_factor_obs          0.1406
_refine_ls_shift/esd_max         3.309
_refine_ls_shift/esd_mean        0.101
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2794P)^2^+355.7769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4427
_refine_ls_wR_factor_obs         0.3873
_reflns_number_observed          4005
_reflns_number_total             6903
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000481msup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2794P)^2^+355.7769P] 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^)+(0.2794P)^2^+355.7769P] 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        67970.1(1322)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7110857