Tetrakis(thiourea-κ<i>S</i>)palladium(II) dithiocyanate
Nadeem, Shafqat; Khawar Rauf, M.; Ebihara, Masahiro; Tirmizi, Syed Ahmed; Ahmad, Saeed; Acta Crystallographica Section E 64 (2008) m698–m699; doi:10.1107/S160053680801088X

data_2218272
_publ_section_title
;
 Tetrakis(thiourea-\k<i>S</i>)palladium(II) dithiocyanate
;
_journal_coeditor_code           WM2176
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m698
_journal_page_last               m699
_journal_paper_doi               10.1107/S160053680801088X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Pd (C H4 N2 S)4] (S C N)2'
_chemical_formula_moiety         'C4 H16 N8 Pd S4 2+, 2(S C N -)'
_chemical_formula_sum            'C6 H16 N10 Pd S6'
_chemical_formula_weight         527.05
_chemical_name_systematic
;
Tetrakis(thiourea-\k<i>S</i>)palladium(II) dithiocyanate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.12(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.136(3)
_cell_length_b                   12.966(5)
_cell_length_c                   8.810(3)
_cell_measurement_reflns_used    3103
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     929.2(6)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 2001)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2001)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
;
SHELXL97  (Sheldrick, 2008) and TEXSAN (Molecular Structure Corporation
&
Rigaku, 2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7301
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.90
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.7082
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.351
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.351
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0217
_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^)+0.6382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0420
_refine_ls_wR_factor_ref         0.0425
_reflns_number_gt                2040
_reflns_number_total             2117
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2176.cif
_cod_data_source_block           I
_cod_original_cell_volume        929.3(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218272
_cod_database_fobs_code          2218272