Linkage isomerism of organoplatinum(II) compounds coordinated by two 1,3-dimethylbarbiturate anions
Noguchi, Kishie; Tamura, Takashi; Yuge, Hidetaka; Miyamoto, Takeshi Ken; Acta Crystallographica Section C 56 (2000) 171–173; doi:10.1107/S0108270199014109

data_2010652
_publ_section_title
;
 Linkage isomerism of organoplatinum(II) compounds coordinated by two
 1,3-dimethylbarbiturate anions
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              171
_journal_page_last               173
_journal_paper_doi               10.1107/S0108270199014109
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Pt (C2 H8 N2 )(C6 H7 N2 O3 )2 ], 2H2 O'
_chemical_formula_moiety         'C14 H22 N6 O6 Pt, 2H2 O'
_chemical_formula_sum            'C14 H26 N6 O8 Pt'
_chemical_formula_weight         601.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.051(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.840(2)
_cell_length_b                   10.7834(9)
_cell_length_c                   14.727(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.90
_cell_measurement_theta_min      19.09
_cell_volume                     1949.5(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1993a)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1993b)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating Mo anticathode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0257
_diffrn_reflns_av_sigmaI/netI    .0414
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5892
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        .9
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.254
_exptl_absorpt_correction_T_max  .631
_exptl_absorpt_correction_T_min  .390
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_meas      2.04
_exptl_crystal_density_method    'flotation in CCl~4~/CHBr~3~'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          .16
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .07
_refine_diff_density_max         .88
_refine_diff_density_min         -.94
_refine_ls_extinction_coef       .00092(9)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         5664
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          .0479
_refine_ls_R_factor_gt           .0271
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0275P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0653
_reflns_number_gt                4415
_reflns_number_total             5664
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            oa1096.cif
_cod_data_source_block           (II)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010652