#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004918.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2004918 loop_ _publ_author_name 'Br\'ehin, P.' 'Chottard, J. C.' 'Kozelka, J.' 'Bois, C.' _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_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) _[local]_cod_data_source_file pa1135.cif _[local]_cod_data_source_block pa1135a _[local]_cod_chemical_formula_sum_orig 'C5 H14 N2 O5 Pt1' _cod_original_cell_volume 932.4(3) _cod_database_code 2004918 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 1/2+x,y,1/2-z -1/2-x,-y,-1/2+z x,1/2-y,z -x,-1/2+y,-z 1/2-x,1/2+y,1/2+z -1/2+x,-1/2-y,-1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Pt(1) .16835(4) .2500 .03218(2) .020(2) N(1) .1016(9) .4024(6) .1229(3) .030(2) O(1) .2338(6) .3997(4) -.0583(3) .027(2) O(2) .4412(6) .4871(4) -.1588(3) .036(2) C(1) .3878(8) .3874(5) -.1116(3) .022(2) C(2) .5140(10) .2500 -.1130(5) .020(2) C(3) .6520(10) .2500 -.1932(7) .031(2) C(4) .645(2) .2500 -.0286(6) .034(2) O(3) .2210(10) .2500 .2967(4) .037(2) H(1a) .21(2) .450(10) .142(6) .070(10) H(1b) .010(10) .470(10) .107(6) .070(10) H(1c) .020(10) .370(10) .156(6) .070(10) H(3) .170(10) .320(10) .335(7) .070(10) H(3a) .72(2) .330(10) -.190(6) .070(10) H(4a) .73(2) .330(10) -.031(5) .070(10) H(3b) .57(2) .2500 -.250(10) .070(10) H(4b) .55(3) .2500 .033(8) .070(10) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N(1) Pt(1) N(1) 5 90.4(3) yes O(1) Pt(1) N(1) . 90.0(2) yes O(1) Pt(1) N(1) 5 179.5(2) yes O(1) Pt(1) O(1) 5 89.6(2) yes C(1) O(1) Pt(1) . 121.4(3) yes O(2) C(1) O(1) . 120.7(5) yes C(2) C(1) O(2) . 118.8(5) yes C(2) C(1) O(1) . 120.5(4) yes C(1) C(2) C(1) 5 114.5(6) yes C(3) C(2) C(1) . 109.7(4) yes C(4) C(2) C(3) . 108.6(7) yes C(4) C(2) C(1) . 107.0(4) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Pt(1) N(1) 2.027(5) yes Pt(1) O(1) 2.006(4) yes O(1) C(1) 1.296(7) yes O(2) C(1) 1.229(6) yes C(1) C(2) 1.543(6) yes C(2) C(3) 1.510(10) yes C(2) C(4) 1.530(10) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Pt(1) O(1) C(1) C(2) . . . . 6 no O(1) C(1) C(2) C(1) . . . 5 44 no C(1) C(2) C(1) O(1) . . 5 5 -44 no C(2) C(1) O(1) Pt(1) . 5 5 . -6 no C(1) O(1) Pt(1) O(1) 5 5 . . 41 no O(1) Pt(1) O(1) C(1) 5 . . . -41 no