Diammine(dimethylmalonato)platinum(II) Monohydrate
Bréhin, P.; Chottard, J. C.; Kozelka, J.; Bois, C.; Acta Crystallographica Section C 52 (1996) 1186–1188; doi:10.1107/S010827019501482X

data_2004918
_publ_section_title
;
 Diammine(dimethylmalonato)platinum(II) Monohydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1186
_journal_page_last               1188
_journal_paper_doi               10.1107/S010827019501482X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pt (C5 H6 O4) (N H3)2] , H2 O'
_chemical_formula_moiety         'C5 H12 N2 O4 Pt,H2 O1'
_chemical_formula_sum            'C5 H14 N2 O5 Pt'
_chemical_formula_weight         377.27
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source
'CRYSTALS (Watkin, Carruthers & Betteridge, 1985)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5901(8)
_cell_length_b                   9.4434(9)
_cell_length_c                   14.983(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      22
_cell_measurement_theta_min      18
_cell_volume                     932.44(19)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  SHELXS85
_computing_structure_solution    'SHELXS85 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            994
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    15.84
_exptl_absorpt_correction_T_max  0.25
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.69
_exptl_crystal_description       Prisms
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         ' 1.2 (in proximity of Pt)'
_refine_diff_density_min         '-1.3 (in proximity of Pt)'
_refine_ls_extinction_coef       7.34E-8
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.05
_refine_ls_hydrogen_treatment    'refined isotropically with an overall U'
_refine_ls_number_parameters     91
_refine_ls_number_reflns         772
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.47
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;w = [\S~r~ = 1,3A~r~T~r~(x)]^-1^ [1-{(F~o~-F~c~)/6\s(F~o~)}^2^]^2^
with three
 coefficients for the Chebyshev polynomial T~r~(X); X=F~o~/F~o~(max)
;
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          772
_reflns_number_total             872
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1135.cif
_cod_data_source_block           pa1135a
_cod_original_cell_volume        932.4(3)
_cod_original_formula_sum        'C5 H14 N2 O5 Pt1'
_cod_database_code               2004918