Spectroscopic, Thermal, and X-ray Diffraction Studies of Tetrakis(thiourea)palladium Chloride Bis(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine) Dihydrate
Juan M. Salas; Abderrahman Rahmani; M. Angustias Romero; Miguel Quirós; Edward R.T. Tiekink; Journal of Chemical Crystallography 24 (1994) 669–673; doi:10.1007/BF01668228

data_1511771
_publ_section_title
;
 Spectroscopic, Thermal, and X-ray Diffraction Studies of
 Tetrakis(thiourea)palladium Chloride
 Bis(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine) Dihydrate
;
_journal_issue                   10
_journal_name_full               'Journal of Chemical Crystallography'
_journal_page_first              669
_journal_page_last               673
_journal_paper_doi               10.1007/BF01668228
_journal_volume                  24
_journal_year                    1994
_chemical_formula_moiety
;
C4 H16 N8 Pd1 S4 2+,2(Cl1 1-),2(C7 H8 N4),2(H2 O1)
;
_chemical_formula_sum            'C18 H36 Cl2 N16 O2 Pd S4'
_chemical_formula_weight         814.1
_chemical_name_systematic
;
tetrakis(Thiourea)-palladium dichloride 
bis(5,7-dimethyl(1,2,4)triazolo(1,5-a)pyrimidine) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             1996-01-08
_cell_angle_alpha                90
_cell_angle_beta                 104.05(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.129(1)
_cell_length_b                   8.512(1)
_cell_length_c                   12.663(1)
_cell_measurement_temperature    294(2)
_cell_volume                     1581.9(3)
_diffrn_ambient_temperature      294
_diffrn_measurement_device_type  'Rigaku AFC6R'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  1.099
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.89
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_reflns         2687
_refine_ls_R_factor_gt           0.034
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.038
_reflns_number_gt                2687
_reflns_number_total             4204
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            pdtiu.cif
_cod_data_source_block           pdtiudmtp
_cod_original_cell_volume        1581.932
_cod_original_formula_sum        'C18 H36 Cl2 N16 O2 Pd1 S4'
_cod_database_code               1511771