Tailoring hydrophilic N,N-dialkyl-N'-acylthioureas suitable for Pt(II), Pd(II) and Rh(III) chloride pre-concentration from acid aqueous solutions, and their complex separation by reversed-phase HPLC
Alpheus N. Mautjana; Jörn D. S. Miller; A. Gie; Susan A. Bourne; Klaus R. Koch; Dalton Trans.  (2003) 1952–1960; doi:10.1039/b211885h

data_7012539
_publ_section_title
;
 Tailoring hydrophilic N,N-dialkyl-N'-acylthioureas suitable for
 Pt(II), Pd(II) and Rh(III) chloride pre-concentration from acid
 aqueous solutions, and their complex separation by reversed-phase HPLC
;
_journal_issue                   10
_journal_name_full               'Dalton Trans.'
_journal_page_first              1952
_journal_page_last               1960
_journal_paper_doi               10.1039/b211885h
_journal_year                    2003
_chemical_formula_moiety         'C22 H38 N4 O2 Pt S2'
_chemical_formula_sum            'C22 H38 N4 O2 Pt S2'
_chemical_formula_weight         649.77
_chemical_melting_point          481(2)
_chemical_name_common
;bis-(N-piperidyl-N'-(2,2-
dimethylpropanoyl)thioureato)platinum(ii)
;
_chemical_name_systematic
; 
bis-(N-piperidyl-N'-(2,2-dimethylpropanoyl)thioureato)platinum(II)
;
_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                 105.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.951(2)
_cell_length_b                   15.235(3)
_cell_length_c                   18.358(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      -23
_cell_volume                     2685.8(10)
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_collection       'Nonius CAD4 software'
_computing_data_reduction        'Nonius CAD4 software'
_computing_molecular_graphics    PLUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Nonius CAD4 diffractometer'
_diffrn_measurement_method       '\w - 2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21204
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        20
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.404
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.5387
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.779
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.00280(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.661
_refine_ls_shift/su_mean         0.074
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+3.8184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                5195
_reflns_number_total             5902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211885h.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '206 - 210 oC' was changed to
'481(2)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        2685.7(9)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7012539