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_4117232
_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         'C102 H94 N4 O22 Cd3, 4(C3 H7 N O)'
_chemical_formula_sum            'C114 H122 Cd3 N8 O26'
_chemical_formula_weight         2357.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 105.531(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.7593(11)
_cell_length_b                   16.0278(5)
_cell_length_c                   20.2686(6)
_cell_measurement_reflns_used    12258
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      71.21
_cell_measurement_theta_min      3.57
_cell_volume                     11818.6(6)
_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 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.029
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32642
_diffrn_reflns_theta_full        71.35
_diffrn_reflns_theta_max         71.35
_diffrn_reflns_theta_min         3.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.878
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.290
_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    1.325
_exptl_crystal_description       obelisk
_exptl_crystal_F_000             4856
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.095
_platon_squeeze_details
;
;
_refine_diff_density_max         3.43
_refine_diff_density_min         -1.92
_refine_diff_density_rms         0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         11076
_refine_ls_number_restraints     642
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.103
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.267
_refine_ls_wR_factor_ref         0.289
_reflns_number_gt                8116
_reflns_number_total             11076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja207845u_si_001_3.cif
_cod_data_source_block           spa112
_cod_database_code               4117232
_nottingham_internal_coll_name   spa112
_nottingham_internal_coll_number 10011
_nottingham_internal_coll_client SPA/MS/NRC
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_time '60 and 180s'
_nottingham_internal_coll_frame_width '1 degree'
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_user   SPA
_nottingham_internal_coll_date   18/12/2010
_nottingham_internal_process_user WL
_nottingham_internal_process_date 20/12/2010
_nottingham_internal_solution_user SPA
_nottingham_internal_solution_date 20/12/2010
_nottingham_internal_refinement_user SPA
_nottingham_internal_refinement_date 18/01/2011
_nottingham_internal_validation_user AJB
_nottingham_internal_validation_date 22/3/2011