<i>cis</i>- and <i>trans</i>-Dichloro(3,6-dihydro-1,2-oxazine-<i>N</i>)(dimethyl sulfoxide-<i>S</i>)-platinum(II)
Dyksterhouse, R. Max; Howell, Bob A.; Squattrito, Philip J.; Acta Crystallographica Section C 56 (2000) 64–66; doi:10.1107/S0108270199013803

data_2010525
_publ_section_title
;
 <i>cis</i>- and
 <i>trans</i>-Dichloro(3,6-dihydro-1,2-oxazine-<i>N</i>)(dimethyl
 sulfoxide-<i>S</i>)-platinum(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              64
_journal_page_last               66
_journal_paper_doi               10.1107/S0108270199013803
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Pt Cl2 (C4 H7 NO)(C2 H6 OS)]'
_chemical_formula_moiety         'C6 H13 Cl2 N O2 Pt S '
_chemical_formula_sum            'C6 H13 Cl2 N O2 Pt S'
_chemical_formula_weight         429.23
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.532(3)
_cell_length_b                   13.868(2)
_cell_length_c                   10.182(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      15.5
_cell_volume                     2334.4(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1991)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1983)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .00
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2053
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        -.1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.8
_exptl_absorpt_correction_T_max  .681
_exptl_absorpt_correction_T_min  .242
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North et al., 1968)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .03
_refine_diff_density_max         1.95
_refine_diff_density_min         -2.09
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       .00000010(5)
_refine_ls_extinction_method
'Zachariasen (1968) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.71
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2049
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .074
_reflns_number_gt                1277
_reflns_number_total             2053
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fr1238.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 26 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2334.0(10)
_cod_original_sg_symbol_H-M      'P b c a    '
_cod_original_formula_sum        'C6 H13 Cl2 N O2 Pt S '
_cod_database_code               2010525