<i>N</i>^1^,<i>N</i>^1^-Dimethyl-3-oxopiperazinium(1+) trichloro(dimethyl sulfoxide-<i>S</i>)platinate(1‒), (C~6~H~13~N~2~O)[PtCl~3~(C~2~H~6~OS)]
Veldman, Nora; Spek, Anthony L.; Bloemink, Marieke J.; Dorenbos, Jaco P.; Heetebrij, Rob J.; Reedijk, Jan; Acta Crystallographica Section C 50 (1994) 1572–1574; doi:10.1107/S0108270194005020

data_2010077
_publ_section_title
;
 <i>N</i>^1^,<i>N</i>^1^-Dimethyl-3-oxopiperazinium(1+)
 trichloro(dimethyl sulfoxide-<i>S</i>)platinate(1--),
 (C~6~H~13~N~2~O)[PtCl~3~(C~2~H~6~OS)]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1572
_journal_page_last               1574
_journal_paper_doi               10.1107/S0108270194005020
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C6 H13 N2 O1 1+, [Pt1 Cl3 (C2 H6 O1 S1)] 1-'
_chemical_formula_sum            'C8 H19 Cl3 N2 O2 Pt S'
_chemical_formula_weight         508.76
_chemical_name_systematic
;
N',N'-dimethylpiperazidonium(1+) trichloro(dimethyl
sulfoxide-S)platinate(II)(1-)
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3225(4)
_cell_length_b                   9.9618(5)
_cell_length_c                   21.4130(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      23
_cell_measurement_theta_min      11
_cell_volume                     1561.98(13)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution
;
DIRDIF (Beurskens et al., 1992)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  Ni-filtered
_diffrn_radiation_source         'Finefocus Cu tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1934
_diffrn_reflns_theta_max         74.89
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    23.05
_exptl_absorpt_correction_T_max  2.624
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_description       'transparent needle shaped'
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.03
_refine_diff_density_min         -1.39
_refine_ls_abs_structure_details
;
The absolute structure was determined by refinement of both
enantiomers in the final stages of refinement. The enantiomeric
structure resulting in the lowest R-values was adopted.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.57
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1750
_refine_ls_R_factor_obs          0.0470
_refine_ls_shift/esd_max         0.17
_refine_ls_shift/esd_mean        0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 3.9245/[\s^2^(F) + 0.000499F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0498
_reflns_number_observed          1750
_reflns_number_total             1894
_reflns_observed_criterion       >2.5\s(I)
_cod_data_source_file            ab1179.cif
_cod_data_source_block           S789B
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 3.9245/[\s^2^(F) +
0.000499F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 3.9245/[\s^2^(F) + 0.000499F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C8 H19 Cl3 N2 O2 Pt1 S1'
_cod_database_code               2010077