Synthesis and Structure of Chemically Stable Metal-Organic Polyhedra
Zheng Lu; Carolyn B. Knobler; Hiroyasu Furukawa; Bo Wang; Guannan Liu; Omar M. Yaghi; Journal of the American Chemical Society 131 (2009) 12532–12533; doi:10.1021/ja905101s

data_4104989
_publ_section_title
;
 Synthesis and Structure of Chemically Stable Metal-Organic Polyhedra
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12532
_journal_page_last               12533
_journal_paper_doi               10.1021/ja905101s
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C96 H96 B8 N64 Pd6'
_chemical_formula_sum            'C96 H96 B8 N64 Pd6'
_chemical_formula_weight         2871.25
_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                110.754(2)
_cell_angle_beta                 93.660(2)
_cell_angle_gamma                116.5570(10)
_cell_formula_units_Z            2
_cell_length_a                   19.4691(5)
_cell_length_b                   19.7241(5)
_cell_length_c                   23.4120(9)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      128.750
_cell_measurement_theta_min      5.545
_cell_volume                     7249.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.776
_diffrn_measurement_device_type  'Bruke SMART APEXII'
_diffrn_measurement_method       'narrow frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36464
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         64.58
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.381
_exptl_absorpt_correction_T_max  0.5679
_exptl_absorpt_correction_T_min  0.1846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       rod
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.638
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1567
_refine_ls_number_reflns         18935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.302
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1063P)^2^+8.5203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2026
_reflns_number_gt                13412
_reflns_number_total             18935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja905101s_si_004.cif
_cod_data_source_block           MOP100s
_cod_database_code               4104989