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_4119800
_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            'C30 O17 S6 Zn4'
_chemical_formula_weight         1086.14
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_primary     'isomorphous replacement'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.326(3)
_cell_length_b                   25.326(3)
_cell_length_c                   25.326(3)
_cell_measurement_reflns_used    1199
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8052
_cell_measurement_theta_min      2.6684
_cell_volume                     16244(3)
_computing_cell_refinement       'SAINT V8.18C (Bruker, 2012)'
_computing_data_collection       'Apex2 v2012.4-3 (Bruker, 2012)'
_computing_data_reduction        'SAINT V8.18C (Bruker, 2012)'
_computing_molecular_graphics    'Shelxtl (Bruker, 2003)'
_computing_publication_material  'Shelxtl (Bruker, 2003)'
_computing_structure_refinement
;  
SHELXL-2012 (Sheldrick, 2012), 
SHELXLE Rev609 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            6907
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.792
_diffrn_reflns_theta_min         1.393
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2012.4-3 (Bruker, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.888
_exptl_crystal_description       block
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.419
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.929
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         1275
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.928
_refine_ls_R_factor_all          0.3137
_refine_ls_R_factor_gt           0.2257
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.2000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5503
_refine_ls_wR_factor_ref         0.5959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                527
_reflns_number_total             1275
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja401479j_si_002_1.cif
_cod_data_source_block           ASMOF-5
_cod_original_cell_volume        16244(6)
_cod_database_code               4119800
_shelx_estimated_absorpt_t_min   0.695
_shelx_estimated_absorpt_t_max   0.812
_shelxl_version_number           2012-6
_shelx_res_checksum              13845