Octanuclear Cubic Coordination Cages
Ian S. Tidmarsh; Thomas B. Faust; Harry Adams; Lindsay P. Harding; Luca Russo; William Clegg; Michael D. Ward; Journal of the American Chemical Society 130 (2008) 15167–15175; doi:10.1021/ja805605y

data_4108637
_publ_contact_author
; 
        Prof. Mike Ward
        Department of Chemistry
        University of Sheffield
        SHEFFIELD
        S3 7HF
;
_publ_contact_author_email       m.d.ward@sheffield.ac.uk
_publ_contact_author_fax         '0114 2229346'
_publ_section_title
;
 Octanuclear Cubic Coordination Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15167
_journal_page_last               15175
_journal_paper_doi               10.1021/ja805605y
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C394 H318 B16 Cu8 F64 N82 O20'
_chemical_formula_weight         8418.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.280(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   44.45(2)
_cell_length_b                   30.288(15)
_cell_length_c                   31.745(16)
_cell_measurement_reflns_used    937
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      15.63
_cell_measurement_theta_min      2.58
_cell_volume                     35314(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice \w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6926
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            89453
_diffrn_reflns_theta_full        21.38
_diffrn_reflns_theta_max         21.38
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.9515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.792
_exptl_crystal_description       block
_exptl_crystal_F_000             8608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1084
_refine_ls_number_reflns         21927
_refine_ls_number_restraints     848
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.1097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1931P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2931
_refine_ls_wR_factor_ref         0.3137
_reflns_number_gt                9221
_reflns_number_total             21927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805605y_si_002_4.cif
_cod_data_source_block           ssg0441s
_cod_original_cell_volume        35314(30)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4108637