Conversion of D-penicillaminato trinuclear to mononuclear palladium(II) structure by diamine ligands: remarkable enantioselectivity toward racemic 1,2-cyclohexanediamine.
Yoshinari, Nobuto; Nagao, Yoshinori; Yokoi, Anzu; Igashira-Kamiyama, Asako; Konno, Takumi; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11259–11262; doi:10.1039/c2dt31076g

data_7020247
_publ_section_title
;
 Conversion of D-penicillaminato trinuclear to mononuclear palladium(II)
 structure by diamine ligands: remarkable enantioselectivity toward
 racemic 1,2-cyclohexanediamine.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11259
_journal_page_last               11262
_journal_paper_doi               10.1039/c2dt31076g
_journal_volume                  41
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C7 H17 N3 O2 Pd S, H2 O'
_chemical_formula_sum            'C7 H19 N3 O3 Pd S'
_chemical_formula_weight         331.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 123.240(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.793(14)
_cell_length_b                   5.976(2)
_cell_length_c                   19.844(8)
_cell_measurement_reflns_used    10342
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      3.1
_cell_volume                     2558(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12509
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881. 2848 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5518
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0274P)^2^+1.0796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                5068
_reflns_number_total             5518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31076g.txt
_cod_data_source_block           '[1].H2O'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7020247