Convenient Detection of Pd(II) by a Metal-Organic Framework with Sulfur and Olefin Functions
Jun He; Meiqin Zha; Jieshun Cui; Matthias Zeller; Allen D. Hunter; Shek-Man Yiu; Shuit-Tong Lee; Zhengtao Xu; Journal of the American Chemical Society 135 (2013) 7807–7810; doi:10.1021/ja401479j

data_4119801
_publ_section_title
;
 Convenient Detection of Pd(II) by a Metal-Organic Framework with Sulfur
 and Olefin Functions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7807
_journal_page_last               7810
_journal_paper_doi               10.1021/ja401479j
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C42 H42 O13 S6 Zn4'
_chemical_formula_weight         1208.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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                   25.6567(16)
_cell_length_b                   25.6567(16)
_cell_length_c                   25.6567(16)
_cell_measurement_reflns_used    1793
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.94
_cell_measurement_theta_min      2.25
_cell_volume                     16888.9(18)
_computing_cell_refinement       'Apex2 v2011.2-0'
_computing_data_collection       'Apex2 v2011.2-0 (Bruker, 2011)'
_computing_data_reduction        'Apex2 v2011.2-0'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement
;  
SHELXTL 6.14, Shelxle (H\"ubschle et al., 2011)
;
_computing_structure_solution
'SHELXTL 6.14 (Bruker, 2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9741
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2  v2011.2-0 (Bruker, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_description       block
_exptl_crystal_F_000             4912
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.0003(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.463
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1084
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.457
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.1089
_refine_ls_shift/su_max          0.000
_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          0.3239
_refine_ls_wR_factor_ref         0.3856
_reflns_number_gt                615
_reflns_number_total             1084
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja401479j_si_002_3.cif
_cod_data_source_block           ASMOF-5Hg
_cod_database_code               4119801