Molecular Thioamide \λeftarrow→Iminothiolate Switches for Sulfur Mustards
Qi-Qiang Wang; Rowshan Ara Begum; Victor W. Day; Kristin Bowman-James; Inorganic Chemistry 51 (2012) 760–762; doi:10.1021/ic202087u

data_4327989
_publ_contact_author
; 
   Prof.  Kristin Bowman-JAmes
   Department of Chemistry -- University of Kansas
   Malott Hall
   1251 Wescoe Hall Dr, Rm 2010 
   Lawrence, KS  66045-7582  USA 
;
_publ_contact_author_email       KBJames@ku.edu
_publ_contact_author_fax         1(785)8645396
_publ_contact_author_phone       1(785)8643669
_publ_section_title
;
 Molecular Thioamide \\leftarrow\\rightarrow Iminothiolate Switches for
 Sulfur Mustards
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              760
_journal_page_last               762
_journal_paper_doi               10.1021/ic202087u
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C23 H22 Cl N3 O3.5 Pd S'
_chemical_formula_weight         570.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.3102(6)
_cell_length_b                   18.3102(6)
_cell_length_c                   30.8926(10)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.87
_cell_measurement_theta_min      2.81
_cell_volume                     10357.2(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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0952
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            38516
_diffrn_reflns_theta_full        69.36
_diffrn_reflns_theta_max         69.36
_diffrn_reflns_theta_min         4.46
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.736
_exptl_absorpt_correction_T_max  0.5765
_exptl_absorpt_correction_T_min  0.5117
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       'Irregular chunk'
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         4739
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1340P)^2^+49.2377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1848
_reflns_number_gt                4500
_reflns_number_total             4739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202087u_si_002_1.cif
_cod_data_source_block           q74a_(3-2H)(Pd)(CEES)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C23 H22 Cl N3 O3.50 Pd S'
_cod_database_code               4327989