Electronic Supplementary Material for CrystEngComm This Journal is © The Royal Society of Chemistry 2004 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_contact_author_name 'Prof Catalina Ruiz-Perez' _publ_contact_author_address ; Departamento de Fisica Fundamental II Universidad de La Laguna Laboratorio de Rayos X y Materiales Avda. Astrofisico Francisco Sanchez La Laguna Tenerife E-38204 SPAIN ; _publ_contact_author_email CARUIZ@ULL.ES _publ_section_title ; Synthesis, Crystal Structure and Magnetic Properties of Two-Dimensional Malonato-Bridged Cobalt(II) and Nickel(II) Compounds ; loop_ _publ_author_name 'Catalina Ruiz-Perez' 'Fernando S. Delgado' 'Maria Hernandez-Molina' 'Miguel Julve' 'Francesc Lloret' ; T.Lopez ; 'Yolanda Rodriguez-Martin' 'Joaquin Sanchiz' data_COMPOUND1 _database_code_depnum_ccdc_archive 'CCDC 231721' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C3 H6 Co O6' _chemical_formula_weight 197.01 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 12.646(3) _cell_length_b 7.4040(10) _cell_length_c 7.2970(10) _cell_angle_alpha 90.00 _cell_angle_beta 120.18(3) _cell_angle_gamma 90.00 _cell_volume 590.6(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.216 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 396 _exptl_absorpt_coefficient_mu 2.874 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_probe x-ray _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_source 'Enraf Nonius FR590' _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 1572 _diffrn_reflns_av_R_equivalents 0.0157 _diffrn_reflns_av_sigmaI/netI 0.0229 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 5.25 _diffrn_reflns_theta_max 27.48 _reflns_number_total 723 _reflns_number_gt 612 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)' _computing_data_reduction 'EvalCCD (Duisenberg & Schreurs 1990-2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+1.0424P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 723 _refine_ls_number_parameters 60 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0336 _refine_ls_R_factor_gt 0.0257 _refine_ls_wR_factor_ref 0.0789 _refine_ls_wR_factor_gt 0.0759 _refine_ls_goodness_of_fit_ref 1.165 _refine_ls_restrained_S_all 1.165 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.5000 0.0000 0.5000 0.0152(2) Uani 1 4 d S . . Co2 Co 0.5000 0.5000 1.0000 0.0149(2) Uani 1 4 d S . . O1 O 0.44092(18) 0.1949(2) 0.6273(3) 0.0229(4) Uani 1 1 d . . . O2 O 0.37227(17) 0.2915(2) 0.8346(3) 0.0222(4) Uani 1 1 d . . . C1 C 0.3799(2) 0.1735(3) 0.7194(4) 0.0162(5) Uani 1 1 d . . . C2 C 0.3088(4) 0.0000 0.6866(7) 0.0202(8) Uani 1 2 d S . . O1W O 0.3300(3) 0.0000 0.2111(4) 0.0316(7) Uani 1 2 d S . . O2W O 0.5677(2) 0.5000 0.7924(4) 0.0212(6) Uani 1 2 d S . . H1 H 0.247(4) 0.0000 0.542(8) 0.029(12) Uiso 1 2 d S . . H2 H 0.271(4) 0.0000 0.773(7) 0.028(13) Uiso 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0198(4) 0.0125(3) 0.0166(4) 0.000 0.0118(3) 0.000 Co2 0.0180(4) 0.0132(4) 0.0165(3) 0.000 0.0107(3) 0.000 O1 0.0333(10) 0.0156(9) 0.0301(9) -0.0042(8) 0.0236(9) -0.0039(8) O2 0.0235(9) 0.0201(10) 0.0267(9) -0.0084(8) 0.0154(8) -0.0035(8) C1 0.0171(11) 0.0136(11) 0.0152(11) 0.0010(9) 0.0061(9) 0.0028(9) C2 0.0220(18) 0.0144(18) 0.0279(19) 0.000 0.0152(17) 0.000 O1W 0.0217(14) 0.0434(19) 0.0233(14) 0.000 0.0067(12) 0.000 O2W 0.0267(14) 0.0198(13) 0.0245(13) 0.000 0.0183(12) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 O1 2.0498(18) 2_656 ? Co1 O1 2.0498(18) . ? Co1 O1 2.0498(18) 5_656 ? Co1 O1 2.0498(18) 6 ? Co1 O1W 2.123(3) 5_656 ? Co1 O1W 2.123(3) . ? Co2 O2W 2.081(2) 5_667 ? Co2 O2W 2.081(2) . ? Co2 O2 2.1188(19) . ? Co2 O2 2.1188(19) 5_667 ? Co2 O2 2.1188(18) 2_657 ? Co2 O2 2.1188(18) 6_565 ? O1 C1 1.263(3) . ? O2 C1 1.249(3) . ? C1 C2 1.516(3) . ? C2 C1 1.516(3) 6 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Co1 O1 90.48(10) 2_656 . ? O1 Co1 O1 89.52(10) 2_656 5_656 ? O1 Co1 O1 180.0 . 5_656 ? O1 Co1 O1 180.00(13) 2_656 6 ? O1 Co1 O1 89.52(10) . 6 ? O1 Co1 O1 90.48(10) 5_656 6 ? O1 Co1 O1W 91.85(8) 2_656 5_656 ? O1 Co1 O1W 88.15(8) . 5_656 ? O1 Co1 O1W 91.85(8) 5_656 5_656 ? O1 Co1 O1W 88.15(8) 6 5_656 ? O1 Co1 O1W 88.15(8) 2_656 . ? O1 Co1 O1W 91.85(8) . . ? O1 Co1 O1W 88.15(8) 5_656 . ? O1 Co1 O1W 91.85(8) 6 . ? O1W Co1 O1W 180.0 5_656 . ? O2W Co2 O2W 180.0 5_667 . ? O2W Co2 O2 86.55(7) 5_667 . ? O2W Co2 O2 93.45(7) . . ? O2W Co2 O2 93.45(7) 5_667 5_667 ? O2W Co2 O2 86.55(7) . 5_667 ? O2 Co2 O2 180.00(7) . 5_667 ? O2W Co2 O2 93.45(7) 5_667 2_657 ? O2W Co2 O2 86.55(7) . 2_657 ? O2 Co2 O2 86.45(11) . 2_657 ? O2 Co2 O2 93.55(11) 5_667 2_657 ? O2W Co2 O2 86.55(7) 5_667 6_565 ? O2W Co2 O2 93.45(7) . 6_565 ? O2 Co2 O2 93.55(11) . 6_565 ? O2 Co2 O2 86.45(11) 5_667 6_565 ? O2 Co2 O2 180.000(1) 2_657 6_565 ? C1 O1 Co1 127.75(17) . . ? C1 O2 Co2 126.76(16) . . ? O2 C1 O1 123.0(2) . . ? O2 C1 C2 117.3(2) . . ? O1 C1 C2 119.7(2) . . ? C1 C2 C1 115.8(3) . 6 ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.661 _refine_diff_density_min -0.450 _refine_diff_density_rms 0.093 data_COMPOUND2 _database_code_depnum_ccdc_archive 'CCDC 231722' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C3 H6 Ni O6' _chemical_formula_weight 196.79 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 12.5748(5) _cell_length_b 7.3781(6) _cell_length_c 7.2274(4) _cell_angle_alpha 90.00 _cell_angle_beta 120.391(6) _cell_angle_gamma 90.00 _cell_volume 578.41(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'thin layer' _exptl_crystal_colour green _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.260 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 400 _exptl_absorpt_coefficient_mu 3.322 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_probe x-ray _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_source 'Enraf Nonius FR590' _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 1943 _diffrn_reflns_av_R_equivalents 0.0423 _diffrn_reflns_av_sigmaI/netI 0.0697 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 6.43 _diffrn_reflns_theta_max 29.96 _reflns_number_total 887 _reflns_number_gt 637 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)' _computing_data_reduction 'EvalCCD (Duisenberg & Schreurs 1990-2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+2.0415P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 887 _refine_ls_number_parameters 60 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0710 _refine_ls_R_factor_gt 0.0421 _refine_ls_wR_factor_ref 0.0921 _refine_ls_wR_factor_gt 0.0860 _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_restrained_S_all 1.095 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ni1 Ni 0.5000 0.0000 0.5000 0.0113(2) Uani 1 4 d S . . Ni2 Ni 0.5000 0.5000 1.0000 0.0112(2) Uani 1 4 d S . . O1 O 0.4431(2) 0.1946(3) 0.6271(4) 0.0174(5) Uani 1 1 d . . . O2 O 0.3729(2) 0.2944(3) 0.8338(4) 0.0167(5) Uani 1 1 d . . . C1 C 0.3811(3) 0.1746(5) 0.7189(5) 0.0130(7) Uani 1 1 d . . . C2 C 0.3102(5) 0.0000 0.6885(10) 0.0165(10) Uani 1 2 d S . . O1W O 0.3312(3) 0.0000 0.2119(6) 0.0237(9) Uani 1 2 d S . . O2W O 0.5699(3) 0.5000 0.7968(5) 0.0169(8) Uani 1 2 d S . . H1 H 0.245(6) 0.0000 0.563(10) 0.017(15) Uiso 1 2 d S . . H2 H 0.273(5) 0.0000 0.776(8) 0.017(15) Uiso 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ni1 0.0148(5) 0.0096(4) 0.0121(5) 0.000 0.0086(4) 0.000 Ni2 0.0133(5) 0.0090(4) 0.0135(5) 0.000 0.0084(4) 0.000 O1 0.0268(14) 0.0112(11) 0.0234(13) -0.0026(11) 0.0194(11) -0.0026(11) O2 0.0172(12) 0.0147(12) 0.0209(13) -0.0068(11) 0.0115(11) -0.0030(11) C1 0.0142(16) 0.0100(15) 0.0125(15) 0.0024(14) 0.0050(13) 0.0014(13) C2 0.018(3) 0.012(2) 0.024(3) 0.000 0.014(3) 0.000 O1W 0.018(2) 0.034(2) 0.0161(18) 0.000 0.0063(16) 0.000 O2W 0.0185(19) 0.0180(17) 0.0188(18) 0.000 0.0127(16) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ni1 O1 2.021(2) . ? Ni1 O1 2.021(2) 6 ? Ni1 O1 2.021(2) 2_656 ? Ni1 O1 2.021(2) 5_656 ? Ni1 O1W 2.090(4) . ? Ni1 O1W 2.090(4) 5_656 ? Ni2 O2W 2.058(3) 5_667 ? Ni2 O2W 2.058(3) . ? Ni2 O2 2.087(2) . ? Ni2 O2 2.087(2) 5_667 ? Ni2 O2 2.087(2) 6_565 ? Ni2 O2 2.087(2) 2_657 ? O1 C1 1.262(4) . ? O2 C1 1.253(4) . ? C1 C2 1.518(4) . ? C2 C1 1.518(4) 6 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Ni1 O1 90.55(13) . 6 ? O1 Ni1 O1 89.45(13) . 2_656 ? O1 Ni1 O1 180.0 6 2_656 ? O1 Ni1 O1 180.0 . 5_656 ? O1 Ni1 O1 89.45(13) 6 5_656 ? O1 Ni1 O1 90.55(13) 2_656 5_656 ? O1 Ni1 O1W 92.20(10) . . ? O1 Ni1 O1W 92.20(10) 6 . ? O1 Ni1 O1W 87.80(10) 2_656 . ? O1 Ni1 O1W 87.80(10) 5_656 . ? O1 Ni1 O1W 87.80(10) . 5_656 ? O1 Ni1 O1W 87.80(10) 6 5_656 ? O1 Ni1 O1W 92.20(10) 2_656 5_656 ? O1 Ni1 O1W 92.20(10) 5_656 5_656 ? O1W Ni1 O1W 180.0 . 5_656 ? O2W Ni2 O2W 180.000(1) 5_667 . ? O2W Ni2 O2 86.08(9) 5_667 . ? O2W Ni2 O2 93.92(9) . . ? O2W Ni2 O2 93.92(9) 5_667 5_667 ? O2W Ni2 O2 86.08(9) . 5_667 ? O2 Ni2 O2 180.0 . 5_667 ? O2W Ni2 O2 86.08(9) 5_667 6_565 ? O2W Ni2 O2 93.92(9) . 6_565 ? O2 Ni2 O2 93.24(14) . 6_565 ? O2 Ni2 O2 86.76(14) 5_667 6_565 ? O2W Ni2 O2 93.92(9) 5_667 2_657 ? O2W Ni2 O2 86.08(9) . 2_657 ? O2 Ni2 O2 86.76(14) . 2_657 ? O2 Ni2 O2 93.24(14) 5_667 2_657 ? O2 Ni2 O2 180.000(1) 6_565 2_657 ? C1 O1 Ni1 127.7(2) . . ? C1 O2 Ni2 126.8(2) . . ? O2 C1 O1 123.1(3) . . ? O2 C1 C2 117.1(3) . . ? O1 C1 C2 119.8(3) . . ? C1 C2 C1 116.1(4) . 6 ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 29.96 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 0.682 _refine_diff_density_min -0.539 _refine_diff_density_rms 0.133