[mxn] Metal Ion Arrays Templated by Coordination Cages
Takafumi Osuga; Takashi Murase; Kosuke Ono; Yoshihiro Yamauchi; Makoto Fujita; Journal of the American Chemical Society 132 (2010) 15553–15555; doi:10.1021/ja108367j

data_4103469
_publ_contact_author             'Makoto Fujita'
_publ_contact_author_email       mfujita@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 [mxn] Metal Ion Arrays Templated by Coordination Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15553
_journal_page_last               15555
_journal_paper_doi               10.1021/ja108367j
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C366 H438 Au18 N97.5 O189.5 Pd12'
_chemical_formula_weight         14057.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.515(6)
_cell_angle_beta                 87.051(6)
_cell_angle_gamma                89.237(6)
_cell_formula_units_Z            2
_cell_length_a                   18.571(9)
_cell_length_b                   30.944(16)
_cell_length_c                   47.85(2)
_cell_measurement_reflns_used    9450
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.281
_cell_measurement_theta_min      2.209
_cell_volume                     27285(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'omega scan'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'CCD area detector'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_sigmaI/netI    0.1281
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            243884
_diffrn_reflns_theta_full        24.35
_diffrn_reflns_theta_max         24.35
_diffrn_reflns_theta_min         0.75
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.291
_exptl_absorpt_correction_T_max  0.7083
_exptl_absorpt_correction_T_min  0.5246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13613
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         5.394
_refine_diff_density_min         -7.399
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3139
_refine_ls_number_reflns         88380
_refine_ls_number_restraints     997
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.2410
_refine_ls_R_factor_gt           0.1331
_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^)+(0.0692P)^2^+2753.5305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2875
_refine_ls_wR_factor_ref         0.3523
_reflns_number_gt                41311
_reflns_number_total             88380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja108367j_si_002.cif
_cod_data_source_block           p1
_cod_original_cell_volume        27285(24)
_cod_original_formula_sum        'C366 H438 Au18 N97.50 O189.50 Pd12'
_cod_database_code               4103469