High-Nuclearity Metal-Organic Nanospheres: A Cd66 Ball
Stephen P. Argent; Alex Greenaway; Maria del Carmen Gimenez-Lopez; William Lewis; Harriott Nowell; Andrei N. Khlobystov; Alexander J. Blake; Neil R. Champness; Martin Schröder; Journal of the American Chemical Society 134 (2012) 55–58; doi:10.1021/ja207845u

data_4117230
_publ_section_title
;
 High-Nuclearity Metal-Organic Nanospheres: A Cd66 Ball
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              55
_journal_page_last               58
_journal_paper_doi               10.1021/ja207845u
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C927 H631 Cd66 N29 O233, 99.5(C3 H7 N O)'
_chemical_formula_sum            'C1225.5 H1327.5 Cd66 N128.5 O332.5'
_chemical_formula_weight         30595.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   57.7039(4)
_cell_length_b                   57.7039(4)
_cell_length_c                   70.9767(9)
_cell_measurement_reflns_used    70464
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      71.16
_cell_measurement_theta_min      3.23
_cell_volume                     204671(3)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_computing_molecular_graphics    ' ?'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_sigmaI/netI    0.086
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       -69
_diffrn_reflns_limit_l_max       86
_diffrn_reflns_limit_l_min       -80
_diffrn_reflns_number            242788
_diffrn_reflns_theta_full        71.31
_diffrn_reflns_theta_max         71.31
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.716
_exptl_absorpt_correction_T_max  0.575
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             92448
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.104
_platon_squeeze_details
;
;
_refine_diff_density_max         4.01
_refine_diff_density_min         -1.69
_refine_diff_density_rms         0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2806
_refine_ls_number_reflns         84615
_refine_ls_number_restraints     8172
_refine_ls_restrained_S_all      1.46
_refine_ls_R_factor_all          0.138
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.139P)^2^+1830.46P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.238
_refine_ls_wR_factor_ref         0.272
_reflns_number_gt                50800
_reflns_number_total             84615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja207845u_si_001_1.cif
_cod_data_source_block           spa128
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C1225.50 H1327.50 Cd66 N128.50 O332.50'
_cod_database_code               4117230
_nottingham_internal_coll_name   SPA128
_nottingham_internal_coll_number 10197
_nottingham_internal_coll_client SPA/MS-NRC
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_time '50 and 200'
_nottingham_internal_coll_frame_width 1.0
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_user   SPA
_nottingham_internal_coll_date   5/3/2011
_nottingham_internal_process_user SPA/WL
_nottingham_internal_process_date 07/03/2011
_nottingham_internal_solution_user SPA
_nottingham_internal_solution_date 07/03/2011
_nottingham_internal_refinement_user SPA
_nottingham_internal_refinement_date 08/05/2011
_nottingham_internal_validation_user AJB
_nottingham_internal_validation_date 11/5/2011