Stepwise assembly of an adamantoid Ru4Ag6 cage by control of metal coordination geometry at specific sites
Alexander J. Metherell; Michael D. Ward; Chem.Commun. 50 (2014) 10979–; doi:10.1039/C4cc05421K

data_7115632
_publ_section_title
;
 Stepwise assembly of an adamantoid Ru4Ag6 cage by control of metal
 coordination geometry at specific sites
;
_journal_name_full               Chem.Commun.
_journal_page_first              10979
_journal_paper_doi               10.1039/C4cc05421K
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C72 H60 N18 Ru, 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C75 H66 F12 N18 O P2 Ru'
_chemical_formula_weight         1626.47
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.2400(17)
_cell_length_b                   13.2721(9)
_cell_length_c                   47.443(3)
_cell_measurement_temperature    100(2)
_cell_volume                     14633.5(17)
_computing_cell_refinement
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)'
_computing_data_collection
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)'
_computing_data_reduction
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)'
_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_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            38114
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         2.37
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             6656
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.777
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         8193
_refine_ls_number_restraints     597
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.1329
_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^)+(0.0452P)^2^+511.3906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3021
_refine_ls_wR_factor_ref         0.3103
_reflns_number_gt                6170
_reflns_number_total             8193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05421k2.cif
_cod_data_source_block           pbca_sq_d
_cod_original_sg_symbol_H-M      'Pbca '
_cod_database_code               7115632