A one-dimensional bromide-bridged Pt^II^/Pt^IV^ mixed-valence complex with a 2-bromoethanesulfonate counter-ion
Matsushita, Nobuyuki; Taira, Ayako; Taoka, Yoshiya; Acta Crystallographica Section E 73 (2017) 1108–1112; doi:10.1107/S2056989017009598

data_2242213
_publ_section_title
;
 A one-dimensional bromide-bridged Pt^II^/Pt^IV^ mixed-valence complex
 with a 2-bromoethanesulfonate counter-ion
;
_journal_coeditor_code           WM5394
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1108
_journal_page_last               1112
_journal_paper_doi               10.1107/S2056989017009598
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
;
[Pt (C2 H8 N2)2] [Pt Br2 (C2 H8 N2)2] (Br C2 H4 S O3)4, 2H2 O
;
_chemical_formula_moiety
;
C4 H16 N4 Pt 2+, C4 H16 Br2 N4 Pt 2+, 4(C2 H4 Br O3 S -), 2(H2 O)
;
_chemical_formula_sum            'C16 H52 Br6 N8 O14 Pt2 S4'
_chemical_formula_weight         1578.53
_chemical_name_systematic
;<i>catena</i>-Poly[[[bis(ethylenediamine)platinum(II)]-\m-bromido-[bis(ethylenediamine)platinum(IV)]-\m-bromido]
tetrakis(2-bromoethanesulfonate) dihydrate]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3568(8)
_cell_length_b                   27.0628(13)
_cell_length_c                   5.5212(2)
_cell_measurement_reflns_used    41554
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.57
_cell_measurement_theta_min      1.42
_cell_volume                     2145.18(18)
_computing_cell_refinement
;
<i>RAPID-AUTO</i> (Rigaku, 2000)
;
_computing_data_collection
;
<i>RAPID-AUTO</i> (Rigaku, 2000)
;
_computing_data_reduction
;
<i>RAPID-AUTO</i> (Rigaku, 2000)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg, 2017)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging-plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            48781
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         32.570
_diffrn_reflns_theta_min         1.606
_exptl_absorpt_coefficient_mu    12.359
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>ABSCOR</i>; Higashi, 1995)
;
_exptl_crystal_colour            'green metallic'
_exptl_crystal_density_diffrn    2.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.401
_refine_diff_density_min         -2.292
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.081(14)
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         7690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+1.7628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                6041
_reflns_number_total             7690
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5394sup1.cif
_cod_data_source_block           I
_cod_database_code               2242213
_shelx_estimated_absorpt_t_min   0.133
_shelx_estimated_absorpt_t_max   0.550
_shelx_hkl_checksum              79883
_shelx_res_checksum              15004
_cod_database_fobs_code 2242213