Two polymorphs of potassium trichloro[diethyl (methylsulfinylmethyl)phosphonate-κ<i>S</i>]platinum(II) with <i>Z</i>' = 1 and 3 in the space group <i>P</i>2~1~2~1~2~1~
Pacifico, Concetta; Laforgia, Mariarita; Intini, Francesco P.; Padovano, Giacomo; Natile, Giovanni; Acta Crystallographica Section C 62 (2006) m306–m310; doi:10.1107/S0108270106021470

data_2015453
_publ_section_title
;
 Two polymorphs of potassium trichloro[diethyl
 (methylsulfinylmethyl)phosphonate-\k<i>S</i>]platinum(II) with
 <i>Z</i>' = 1 and 3 in the space group <i>P</i>2~1~2~1~2~1~
;
_journal_coeditor_code           SK3018
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m306
_journal_page_last               m310
_journal_paper_doi               10.1107/S0108270106021470
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'K [Pt Cl3 (C6 H15 O4 P S)]'
_chemical_formula_moiety         'K + , C6 H15 Cl3 O4 P Pt S -'
_chemical_formula_sum            'C6 H15 Cl3 K O4 P Pt S'
_chemical_formula_weight         554.75
_chemical_name_systematic
;
potassium
trichloro[diethyl (methylsulfinylmethyl)phosphonate-\kS]platinum(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1697(2)
_cell_length_b                   13.2052(3)
_cell_length_c                   14.9286(4)
_cell_measurement_reflns_used    63182
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      35.97
_cell_measurement_theta_min      2.06
_cell_volume                     1610.54(7)
_computing_cell_refinement       'SAINT-IRIX (Bruker, 2004)'
_computing_data_collection       'COSMO, APEX2 and BIS (Bruker, 2004)'
_computing_data_reduction        SAINT-IRIX
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
PARST97 (Nardelli, 1983, 1995) and WinGX (Farrugia,
1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.046
_diffrn_reflns_av_sigmaI/netI    0.1036
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63182
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.97
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.695
_exptl_absorpt_correction_T_max  0.4370
_exptl_absorpt_correction_T_min  0.0174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.629
_refine_diff_density_min         -1.295
_refine_ls_abs_structure_details 'Flack (1983), with 3348 Friedel pairs'
_refine_ls_abs_structure_Flack   0.002(6)
_refine_ls_extinction_coef       0.00146(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         7591
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0271P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                4342
_reflns_number_total             7591
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3018.cif
_cod_data_source_block           Ib
_cod_original_sg_symbol_Hall     'P 2Ac 2Ab'
_cod_database_code               2015453
_cod_database_fobs_code          2015453