Redetermination of the crystal structure of <i>catena</i>-poly[[[bis(ethylenediamine)platinum(II)]-μ-iodido-[bis(ethylenediamine)platinum(IV)]-μ-iodido] tetrakis(octane-1-sulfonate) dihydrate]
Matsushita, Nobuyuki; Acta Crystallographica Section E 71 (2015) 1155–1158; doi:10.1107/S2056989015016801

data_2241152
_publ_section_title
;
 Redetermination of the crystal structure of
 <i>catena</i>-poly[[[bis(ethylenediamine)platinum(II)]-\m-iodido-[bis(ethylenediamine)platinum(IV)]-\m-iodido]
 tetrakis(octane-1-sulfonate) dihydrate]
;
_journal_coeditor_code           WM5192
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1155
_journal_page_last               1158
_journal_paper_doi               10.1107/S2056989015016801
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Pt2 I2 (C2 H8 N2)4] (C8 H17 S O3)4, 2H2 O'
_chemical_formula_moiety
'C4 H16 N4 Pt 2+, C4 H16 I2 N4 Pt 2+, 4(C8 H17 O3 S 1-), 2(H2 O)'
_chemical_formula_sum            'C40 H104 I2 N8 O14 Pt2 S4'
_chemical_formula_weight         1693.53
_chemical_name_systematic
;<i>catena</i>-Poly[[[bis(ethylenediamine)platinum(II)]-\m-iodido-[bis(ethylenediamine)platinum(IV)]-\m-iodido]
tetrakis(octane-1-sulfonate) dihydrate]
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   36.997(3)
_cell_length_b                   7.118(2)
_cell_length_c                   11.788(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301
_cell_measurement_theta_max      13.95
_cell_measurement_theta_min      10.03
_cell_volume                     3104.3(12)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
;
local program <i>F2-AFC</i> (Matsushita, 1998)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      301
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0059
_diffrn_reflns_av_sigmaI/netI    0.1751
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5883
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.69
_exptl_absorpt_correction_T_max  0.7569
_exptl_absorpt_correction_T_min  0.4672
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(Coppens <i>et al.</i>, 1965)
;
_exptl_crystal_colour            'metallic bronze'
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       plate
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.660
_refine_diff_density_min         -2.124
_refine_ls_extinction_coef       0.00020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         5688
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.2273
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0247P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                2039
_reflns_number_total             5688
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5192sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3104.3(11)
_cod_database_code               2241152
_cod_database_fobs_code 2241152