Tackling poison and leach: catalysis by dangling thiol-palladium functions within a porous metal-organic solid
Bo Gui; Ka-Kit Yee; Yan-Lung Wong; Shek-Man Yiu; Matthias Zeller; Cheng Wang; Zhengta Xu; Chem.Commun. 51 (2015) 6917–; doi:10.1039/C5cc00140D

data_7116963
_publ_section_title
;
 Tackling poison and leach: catalysis by dangling thiol-palladium
 functions within a porous metal-organic solid
;
_journal_name_full               Chem.Commun.
_journal_page_first              6917
_journal_paper_doi               10.1039/C5cc00140D
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C120 H76 O36 S12 Zr6'
_chemical_formula_weight         3025.84
_chemical_name_systematic        ZrDMTD
_chemical_properties_physical    'sensitive to solvent loss'
_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_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-11-19 deposited with the CCDC.
2015-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    173(2)
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev656 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -44.00  -17.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -37.0000  150.0000 27

  2 omega  -11.00   20.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -37.0000  150.0000 31

  3 omega   33.00   72.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -120.0000 39

  4 omega   78.00  119.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  120.0000 41

  5 omega   -3.00   94.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000 -125.0000  150.0000 97

  6 omega  -83.00  -25.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   63.0000    0.0000 58

  7 omega  -64.00  -20.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   37.0000  -90.0000 44

  8 omega   37.00   62.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 25

  9 omega   41.00   72.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -60.0000 31

 10 omega   44.00   71.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 27

 11 omega   43.00   70.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000 -180.0000 27

 12 omega   41.00   69.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 28

 13 omega   52.00   78.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000 -120.0000 26

 14 omega   38.00   66.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000 -120.0000 28

 15 omega   37.00   64.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  150.0000 27

 16 omega   41.00   67.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000 -150.0000 26

 17 omega   42.00   67.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -30.0000 25

 18 omega   57.00   82.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  120.0000 25

 19 omega   43.00   89.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   12.0000  120.0000 46

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0139919000
_diffrn_orient_matrix_UB_12      0.0389591000
_diffrn_orient_matrix_UB_13      0.0224727000
_diffrn_orient_matrix_UB_21      0.0049773000
_diffrn_orient_matrix_UB_22      0.0220303000
_diffrn_orient_matrix_UB_23      -0.0413161000
_diffrn_orient_matrix_UB_31      -0.0446941000
_diffrn_orient_matrix_UB_32      0.0145843000
_diffrn_orient_matrix_UB_33      0.0024109000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25744
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.511
_diffrn_reflns_theta_min         3.821
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    0.574
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             6062.4
_exptl_crystal_preparation       'BET surface area'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1:1 DMF/DEF'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.721
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.00013(3)
_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   1.300
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1751
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.366
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0767
_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^)+(0.1492P)^2^+116.6506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2569
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1539
_reflns_number_total             1751
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc00140d2.cif
_cod_data_source_block           060514b_kk
_cod_original_cell_volume        35018.7(3)
_cod_database_code               7116963
_shelxl_version_number           2013-4
_shelx_res_checksum              23001