Chemical Mustard Containment Using Simple Palladium Pincer Complexes: The Influence of Molecular Walls
Qi-Qiang Wang; Rowshan Ara Begum; Victor W. Day; Kristin Bowman-James; Journal of the American Chemical Society 135 (2013) 17193–17199; doi:10.1021/ja408770u

data_4121138
_publ_section_title
;
 Chemical Mustard Containment Using Simple Palladium Pincer Complexes: The
 Influence of Molecular Walls
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17193
_journal_page_last               17199
_journal_paper_doi               10.1021/ja408770u
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C43 H39 Cl2 N3 O2 Pd S2'
_chemical_formula_weight         871.19
_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           SHELXTL
_cell_angle_alpha                112.4620(10)
_cell_angle_beta                 101.8900(10)
_cell_angle_gamma                94.9510(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6793(2)
_cell_length_b                   12.3704(2)
_cell_length_c                   15.7401(3)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.11
_cell_measurement_theta_min      3.15
_cell_volume                     1848.82(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios multilayer optics'
_diffrn_radiation_source         'Bruker MicroStar microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20176
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         69.36
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    6.776
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.442
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         6332
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0689P)^2^+4.1964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                6204
_reflns_number_total             6332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja408770u_si_002_6.cif
_cod_data_source_block           q71c_Pd(Lf)(CEES)
_cod_database_code               4121138