Molecular and Crystal Structure of Di(μ-N,S-thiocyanato)-bis[(N,N-dimethylbenzylamine-C2,N)palladium(II)]
MAURO, Antonio E.; NETTO, Adelino V. G.; MORO, Antonio C.; FERREIRA, Janaina G.; SANTOS, Regina H. A.; de ALMEIDA, Eduardo T.; X-ray Structure Analysis Online 25 (2009) 65–; doi:10.2116/xraystruct.25.65

data_1551787
_publ_section_title
;
 Molecular and Crystal Structure of
 Di(\m-N,S-thiocyanato)-bis[(N,N-dimethylbenzylamine-C2,N)palladium(II)]
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              65
_journal_paper_doi               10.2116/xraystruct.25.65
_journal_volume                  25
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C20 H24 N4 Pd2 S2'
_chemical_formula_sum            'C20 H24 N4 Pd2 S2'
_chemical_formula_weight         597.35
_chemical_name_systematic
;
 Di(m-N,S-thiocyanato)-bis[(N,N-dimethylbenzylamine-C^2^,N)palladium(II)]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-12-02T16:59:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 117.034(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5783(12)
_cell_length_b                   12.323(2)
_cell_length_c                   10.279(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    566(2)
_cell_measurement_theta_max      17.97
_cell_measurement_theta_min      11.44
_cell_measurement_wavelength     0.71073
_cell_volume                     1080.7(3)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      566(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.089285
_diffrn_orient_matrix_UB_12      0.018917
_diffrn_orient_matrix_UB_13      0.020827
_diffrn_orient_matrix_UB_21      -0.051827
_diffrn_orient_matrix_UB_22      -0.070404
_diffrn_orient_matrix_UB_23      -0.043623
_diffrn_orient_matrix_UB_31      0.055299
_diffrn_orient_matrix_UB_32      -0.035338
_diffrn_orient_matrix_UB_33      0.097753
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.1159
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3313
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.31
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_T_max  0.7485
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   7
        Theta correction was applied.
        Averaged transmission function was used.
        Fourier smoothing - Window value   2
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         3150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                1782
_reflns_number_total             3150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            25_65_1.cif
_cod_data_source_block           pdn3
_cod_database_code               1551787