Di-μ-α-pyrrolidinonato-bis[<i>cis</i>-diamminechloroplatinum(III)] sulfate dihydrate: a head-to-head isomer
Sakai, Ken; Sakai, Itsuki; Kajiwara, Takashi; Ito, Tasuku; Acta Crystallographica Section E 60 (2004) m255–m258; doi:10.1107/S1600536804002065

data_2203273
_publ_section_title
;
 Di-\m-\a-pyrrolidinonato-bis[<i>cis</i>-diamminechloroplatinum(III)]
 sulfate dihydrate: a head-to-head isomer
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m255
_journal_page_last               m258
_journal_paper_doi               10.1107/S1600536804002065
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Pt2 Cl2 (C4 H6 N O)2 (N H3)4] (S O4), 2H2 O'
_chemical_formula_moiety         'C8 H24 Cl2 N6 O2 Pt2 2+, S O4 2-, 2H2 O'
_chemical_formula_sum            'C8 H28 Cl2 N6 O8 Pt2 S'
_chemical_formula_weight         829.50
_chemical_name_systematic
;
Di-\m-\a-pyrrolidinonato-bis[cis-diamminechloroplatinum(III)] sulfate
dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                88.908(9)
_cell_angle_beta                 78.705(9)
_cell_angle_gamma                66.753(9)
_cell_formula_units_Z            2
_cell_length_a                   8.906(4)
_cell_length_b                   9.865(5)
_cell_length_c                   13.619(7)
_cell_measurement_reflns_used    845
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.26
_cell_volume                     1075.8(9)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'KENX (Sakai, 2002)'
_computing_publication_material
;
SHELXL97, TEXSAN (Molecular Structure Corporation, 2001),
KENX and ORTEPII (Johnson, 1976)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Bruker SMART APEX CCD-detector'
_diffrn_measurement_method       \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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8204
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.381
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.015
_refine_diff_density_max         5.388
_refine_diff_density_min         -1.897
_refine_ls_extinction_expression not_refined
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3904
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0927P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                2753
_reflns_number_total             3904
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6324.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1075.7(9)
_cod_database_code               2203273
_cod_database_fobs_code          2203273