#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011784.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_2011784 loop_ _publ_author_name 'Arendse, Malcolm J.' 'Anderson, Gordon K.' 'Rath, Nigam P.' _publ_section_title ; [Ethylene-1,2-bis(diphenylphosphine)-P,P']dinitratoplatinum(II) and cis-bis[(diphenylphosphinomethyl)diphenylphosphine oxide-O,P]platinum(II) dinitrate dihydrate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 237 _journal_page_last 239 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Pt (C26 H24 P2) (N O3)2]' _chemical_formula_moiety 'C26 H24 N2 O6 P2 Pt' _chemical_formula_sum 'C26 H24 N2 O6 P2 Pt' _chemical_formula_weight 717.50 _chemical_name_systematic ; [Ethylene-1,2-bis(diphenylphosphine)-P,P']dinitratoplatinum(II) ; _space_group_IT_number 9 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _audit_creation_method SHELXL97 _cell_angle_alpha 90 _cell_angle_beta 101.510(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.49710(10) _cell_length_b 15.5281(2) _cell_length_c 16.3930(2) _cell_measurement_reflns_used 8192 _cell_measurement_temperature 223(2) _cell_measurement_theta_max 26 _cell_measurement_theta_min 2 _cell_volume 2618.32(11) _computing_cell_refinement SMART _computing_data_collection 'SMART (Bruker, 1999)' _computing_data_reduction 'SHELXTL-Plus (Sheldrick, 1999)' _computing_molecular_graphics SHELXTL-Plus _computing_publication_material SHELXTL-Plus _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 223(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker? CCD area-detector' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .10 _diffrn_reflns_av_sigmaI/netI .077 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 25459 _diffrn_reflns_theta_full 26.00 _diffrn_reflns_theta_max 26.00 _diffrn_reflns_theta_min 2.38 _diffrn_standards_decay_% <2 _exptl_absorpt_coefficient_mu 5.53 _exptl_absorpt_correction_T_max .80 _exptl_absorpt_correction_T_min .28 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(SADABS; Blessing, 1995)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.820 _exptl_crystal_density_meas not_measured _exptl_crystal_density_method 'not measured' _exptl_crystal_description plates _exptl_crystal_F_000 1400 _exptl_crystal_size_max .30 _exptl_crystal_size_mid .20 _exptl_crystal_size_min .04 _refine_diff_density_max 1.31 _refine_diff_density_min -.59 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack .024(8) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.03 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 334 _refine_ls_number_reflns 5137 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.031 _refine_ls_R_factor_all .058 _refine_ls_R_factor_gt .039 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0148P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .069 _reflns_number_gt 4304 _reflns_number_total 5137 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file bk1556.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M Cc _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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 ; _cod_original_cell_volume 2618.36(5) _cod_database_code 2011784 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Pt 1.23803(3) .338727(17) .24406(3) .02642(8) Uani d . 1 Pt P1 1.17177(19) .26002(13) .13088(13) .0260(5) Uani d . 1 P P2 1.0888(2) .26857(14) .29683(13) .0289(5) Uani d . 1 P O1 1.3891(5) .3923(4) .1920(4) .0350(14) Uani d . 1 O O2 1.2750(6) .5094(4) .1732(4) .0608(19) Uani d . 1 O O3 1.4606(7) .5010(4) .1362(4) .0606(19) Uani d . 1 O O4 1.3048(6) .4217(4) .3455(3) .0388(15) Uani d . 1 O O5 1.4715(7) .4505(6) .4393(6) .100(3) Uani d . 1 O O6 1.4514(6) .3259(4) .3872(4) .0572(19) Uani d . 1 O N1 1.3731(7) .4690(5) .1669(5) .0397(18) Uani d . 1 N N2 1.4114(7) .3973(5) .3916(5) .044(2) Uani d . 1 N C1 1.1387(7) .3217(5) .0355(5) .0252(18) Uani d . 1 C C2 1.0122(9) .3410(6) -.0063(5) .041(2) Uani d . 1 C H2 .9401 .3195 .0131 .050 Uiso calc R 1 H C3 .9952(10) .3923(6) -.0768(6) .052(3) Uani d . 1 C H3 .9106 .4052 -.1055 .062 Uiso calc R 1 H C4 1.0986(11) .4242(6) -.1052(6) .055(3) Uani d . 1 C H4 1.0848 .4599 -.1525 .066 Uiso calc R 1 H C5 1.2242(10) .4047(7) -.0651(6) .052(3) Uani d . 1 C H5 1.2953 .4270 -.0852 .062 Uiso calc R 1 H C6 1.2451(10) .3521(6) .0047(6) .041(2) Uani d . 1 C H6 1.3301 .3370 .0311 .050 Uiso calc R 1 H C7 1.2911(8) .1796(5) .1164(5) .0294(19) Uani d . 1 C C8 1.2660(10) .1273(6) .0475(6) .044(2) Uani d . 1 C H8 1.1875 .1322 .0085 .053 Uiso calc R 1 H C9 1.3594(10) .0665(6) .0365(6) .048(3) Uani d . 1 C H9 1.3428 .0297 -.0099 .058 Uiso calc R 1 H C10 1.4743(9) .0600(6) .0924(6) .045(2) Uani d . 1 C H10 1.5366 .0194 .0835 .054 Uiso calc R 1 H C11 1.4997(8) .1116(6) .1608(6) .042(2) Uani d . 1 C H11 1.5790 .1062 .1990 .050 Uiso calc R 1 H C12 1.4083(7) .1727(5) .1745(5) .032(2) Uani d . 1 C H12 1.4251 .2084 .2217 .038 Uiso calc R 1 H C13 1.0264(7) .2011(5) .1419(5) .032(2) Uani d . 1 C H13A .9496 .2380 .1267 .038 Uiso calc R 1 H H13B 1.0149 .1506 .1053 .038 Uiso calc R 1 H C14 1.0438(8) .1733(5) .2325(5) .032(2) Uani d . 1 C H14A 1.1120 .1295 .2453 .039 Uiso calc R 1 H H14B .9626 .1489 .2432 .039 Uiso calc R 1 H C15 .9387(7) .3288(5) .2905(5) .0278(18) Uani d . 1 C C16 .8412(8) .2940(7) .3272(6) .050(3) Uani d . 1 C H16 .8539 .2413 .3559 .060 Uiso calc R 1 H C17 .7232(8) .3394(8) .3202(6) .060(3) Uani d . 1 C H17 .6558 .3163 .3435 .072 Uiso calc R 1 H C18 .7060(9) .4173(7) .2796(7) .046(3) Uani d . 1 C H18 .6270 .4470 .2754 .055 Uiso calc R 1 H C19 .8027(10) .4518(7) .2451(7) .051(3) Uani d . 1 C H19 .7910 .5061 .2194 .061 Uiso calc R 1 H C20 .9185(8) .4071(6) .2480(6) .038(2) Uani d . 1 C H20 .9828 .4295 .2214 .046 Uiso calc R 1 H C21 1.1299(7) .2361(6) .4051(5) .033(2) Uani d . 1 C C22 1.1667(8) .2999(7) .4650(5) .042(2) Uani d . 1 C H22 1.1775 .3570 .4487 .050 Uiso calc R 1 H C23 1.1873(8) .2787(8) .5492(6) .049(3) Uani d . 1 C H23 1.2153 .3211 .5897 .059 Uiso calc R 1 H C24 1.1672(10) .1976(9) .5724(6) .064(3) Uani d . 1 C H24 1.1783 .1846 .6293 .076 Uiso calc R 1 H C25 1.1305(10) .1324(8) .5144(7) .061(3) Uani d . 1 C H25 1.1178 .0759 .5318 .073 Uiso calc R 1 H C26 1.1131(10) .1520(7) .4316(6) .047(2) Uani d . 1 C H26 1.0895 .1082 .3918 .056 Uiso calc R 1 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt .02442(13) .02645(14) .02842(14) -.0001(3) .00537(9) -.0015(3) P1 .0262(12) .0254(12) .0263(12) .0008(9) .0050(9) .0008(10) P2 .0270(12) .0301(13) .0305(13) .0013(9) .0077(10) .0044(10) O1 .027(3) .035(4) .046(4) -.006(3) .015(3) .005(3) O2 .055(4) .041(4) .084(5) .015(4) .010(4) .018(4) O3 .068(5) .043(5) .074(5) -.009(4) .023(4) .012(4) O4 .039(4) .035(4) .038(4) .008(3) -.004(3) -.007(3) O5 .069(5) .103(7) .109(7) .007(5) -.030(5) -.064(6) O6 .041(4) .056(5) .072(5) .013(3) .007(3) .009(4) N1 .039(5) .031(5) .047(5) .000(4) .004(4) .003(4) N2 .040(5) .045(6) .045(5) .007(4) .004(4) -.014(4) C1 .025(4) .017(5) .030(4) .002(3) -.002(3) -.004(3) C2 .049(5) .040(5) .036(5) .003(5) .009(4) -.009(5) C3 .062(7) .048(7) .038(6) .023(5) -.008(5) .003(5) C4 .093(9) .041(7) .034(6) .010(6) .019(6) .012(5) C5 .058(7) .061(7) .037(6) -.001(5) .011(5) .015(5) C6 .044(6) .045(7) .034(5) .000(5) .007(4) .005(5) C7 .040(5) .016(5) .033(5) .005(3) .008(4) -.003(4) C8 .047(6) .044(6) .040(6) .010(5) .004(5) -.011(5) C9 .068(7) .035(6) .043(6) .001(5) .013(5) -.014(5) C10 .045(6) .039(6) .053(6) .012(5) .017(5) .002(5) C11 .032(5) .052(6) .040(6) .006(4) .006(4) .011(5) C12 .034(5) .033(5) .030(5) -.002(4) .008(4) .009(4) C13 .027(4) .030(5) .038(5) -.001(4) .005(4) .000(4) C14 .037(5) .025(5) .038(5) .000(4) .017(4) .003(4) C15 .021(4) .033(5) .029(4) .001(4) .004(3) .001(4) C16 .038(6) .074(7) .043(6) .007(5) .016(4) .016(5) C17 .026(5) .108(10) .049(6) -.007(6) .016(4) -.013(7) C18 .032(6) .057(8) .049(7) .002(5) .004(5) -.014(6) C19 .059(7) .029(6) .059(8) .002(5) -.001(6) -.002(5) C20 .025(5) .041(6) .048(6) .007(4) .004(4) .002(5) C21 .027(5) .045(6) .031(5) .014(4) .014(4) .007(5) C22 .032(5) .062(7) .032(6) .012(5) .009(4) .003(5) C23 .038(6) .075(8) .033(6) .017(5) .004(4) .007(6) C24 .050(7) .113(11) .027(6) .027(7) .006(5) .023(7) C25 .053(7) .078(9) .054(7) .012(6) .015(6) .037(7) C26 .056(6) .049(7) .035(5) .017(5) .009(5) .009(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O4 Pt O1 85.4(2) yes O4 Pt P1 175.34(18) ? O1 Pt P1 90.82(17) yes O4 Pt P2 98.15(17) yes O1 Pt P2 173.75(17) ? P1 Pt P2 85.85(8) yes C1 P1 C13 109.4(4) ? C1 P1 C7 105.6(4) ? C13 P1 C7 106.3(4) ? C1 P1 Pt 114.0(2) ? C13 P1 Pt 108.9(3) ? C7 P1 Pt 112.3(3) ? C21 P2 C15 103.5(3) ? C21 P2 C14 108.9(4) ? C15 P2 C14 105.2(4) ? C21 P2 Pt 118.0(3) ? C15 P2 Pt 113.3(3) ? C14 P2 Pt 107.1(3) ? N1 O1 Pt 116.2(5) yes N2 O4 Pt 113.5(5) yes O2 N1 O3 122.2(8) yes O2 N1 O1 120.9(7) yes O3 N1 O1 116.8(7) yes O6 N2 O5 121.6(9) yes O6 N2 O4 121.2(8) yes O5 N2 O4 117.3(8) yes C6 C1 C2 120.0(8) ? C6 C1 P1 117.5(6) ? C2 C1 P1 122.4(6) ? C3 C2 C1 118.9(8) ? C4 C3 C2 121.1(9) ? C3 C4 C5 120.5(9) ? C4 C5 C6 120.0(9) ? C5 C6 C1 119.4(9) ? C8 C7 C12 120.8(8) ? C8 C7 P1 119.3(7) ? C12 C7 P1 119.9(6) ? C7 C8 C9 118.7(9) ? C10 C9 C8 120.8(9) ? C11 C10 C9 120.7(8) ? C10 C11 C12 120.2(8) ? C11 C12 C7 118.7(8) ? C14 C13 P1 107.4(5) ? C13 C14 P2 107.5(5) ? C16 C15 C20 120.1(7) ? C16 C15 P2 118.6(7) ? C20 C15 P2 121.3(6) ? C15 C16 C17 118.6(9) ? C18 C17 C16 120.5(9) ? C19 C18 C17 120.6(9) ? C18 C19 C20 120.4(10) ? C19 C20 C15 119.7(8) ? C22 C21 C26 118.6(8) ? C22 C21 P2 118.1(7) ? C26 C21 P2 122.9(7) ? C23 C22 C21 119.8(10) ? C24 C23 C22 119.9(10) ? C23 C24 C25 121.8(10) ? C26 C25 C24 118.8(10) ? C25 C26 C21 121.0(10) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Pt O4 2.111(5) yes Pt O1 2.115(5) yes Pt P1 2.215(2) yes Pt P2 2.220(2) yes P1 C1 1.808(8) ? P1 C13 1.818(8) ? P1 C7 1.818(8) ? P2 C21 1.812(8) ? P2 C15 1.818(7) ? P2 C14 1.824(8) ? O1 N1 1.261(8) yes O2 N1 1.227(8) yes O3 N1 1.236(8) yes O4 N2 1.277(9) yes O5 N2 1.222(9) yes O6 N2 1.194(9) yes C1 C6 1.395(12) ? C1 C2 1.400(11) ? C2 C3 1.386(12) ? C3 C4 1.357(13) ? C4 C5 1.384(13) ? C5 C6 1.388(12) ? C7 C8 1.373(11) ? C7 C12 1.402(11) ? C8 C9 1.397(12) ? C9 C10 1.366(13) ? C10 C11 1.361(12) ? C11 C12 1.398(12) ? C13 C14 1.523(10) ? C15 C16 1.395(11) ? C15 C20 1.397(11) ? C16 C17 1.410(13) ? C17 C18 1.375(14) ? C18 C19 1.366(12) ? C19 C20 1.393(12) ? C21 C22 1.394(13) ? C21 C26 1.399(12) ? C22 C23 1.392(12) ? C23 C24 1.345(14) ? C24 C25 1.388(15) ? C25 C26 1.369(13) ?