Stepwise synthesis of a Ru4Cd4 coordination cage using inert and labile subcomponents: introduction of redox activity at specific sites
Alexander J. Metherell; Michael D. Ward; Chem.Commun. 50 (2014) 6330–; doi:10.1039/C4CC02627F

data_7113956
_publ_section_title
;
 Stepwise synthesis of a Ru4Cd4 coordination cage using inert and labile
 subcomponents: introduction of redox activity at specific sites
;
_journal_name_full               Chem.Commun.
_journal_page_first              6330
_journal_paper_doi               10.1039/C4CC02627F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'(C336 H264 Cd4 N72 Ru4), 17(Cl O4), 0.5(Cd O6 H12), 11(C H3 N O2), 3(O H2)'
_chemical_formula_sum            'C347 H309 Cd4.5 Cl17 N83 O96 Ru4'
_chemical_formula_weight         8441.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.989(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.0027(14)
_cell_length_b                   40.888(2)
_cell_length_c                   50.529(3)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.82
_cell_measurement_theta_min      2.18
_cell_volume                     46653(5)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1764
_diffrn_reflns_av_sigmaI/netI    0.1789
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            325928
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         0.65
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.9517
_exptl_absorpt_correction_T_min  0.9517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             17684
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.882
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3721
_refine_ls_number_reflns         61008
_refine_ls_number_restraints     4310
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.2063
_refine_ls_R_factor_gt           0.1301
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3371
_refine_ls_wR_factor_ref         0.3777
_reflns_number_gt                27059
_reflns_number_total             61008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc02627f2.cif
_cod_data_source_block           imw1789p21c_sq_d
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7113956