#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301798 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/11/2011129.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_2011129 loop_ _publ_author_name 'Zukerman-Schpector, J.' 'Trindade, Antonio Carlos' 'Dunstan, P. O.' _publ_section_title ; Adducts of nickel(II) acetylacetonate chelating with heterocyclic bases: 3-cyanopyridine and 4-cyanopyridine ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 763 _journal_page_last 765 _journal_paper_doi 10.1107/S0108270100004662 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac '[Ni (C5 H7 O2)2 (C6 H4 N2)2]' _chemical_formula_moiety 'C22 H22 N4 Ni O4' _chemical_formula_sum 'C22 H22 N4 Ni O4' _chemical_formula_weight 465.14 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.00 _cell_angle_beta 116.019(8) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 7.8295(6) _cell_length_b 19.3334(18) _cell_length_c 8.1244(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 12.93 _cell_measurement_theta_min 8.89 _cell_volume 1105.2(2) _computing_cell_refinement 'CAD4 Software' _computing_data_collection 'CAD4 Software (Enraf-Nonius,1989)' _computing_data_reduction 'MolEN (Fair, 1990)' _computing_molecular_graphics 'ZORTEP (Zsolnai, 1995)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_measurement_device_type 'Enraf-Nonius CAD4' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .022 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 2737 _diffrn_reflns_theta_max 27.47 _diffrn_standards_decay_% .8 _diffrn_standards_interval_time 30 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .913 _exptl_absorpt_correction_T_max .956 _exptl_absorpt_correction_T_min .839 _exptl_absorpt_correction_type \y-scan _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour blue _exptl_crystal_density_diffrn 1.398 _exptl_crystal_density_meas ? _exptl_crystal_description irregular _exptl_crystal_F_000 484.0 _exptl_crystal_size_max .20 _exptl_crystal_size_mid .18 _exptl_crystal_size_min .05 _refine_diff_density_max .266 _refine_diff_density_min -.593 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref .953 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 144 _refine_ls_number_reflns 2529 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all .953 _refine_ls_R_factor_all .201 _refine_ls_R_factor_gt .045 _refine_ls_shift/su_max <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0418P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .115 _reflns_number_gt 1131 _reflns_number_total 2529 _reflns_threshold_expression F^2^>2\sF^2^ _cod_data_source_file gs1082.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0418P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0418P)^2^] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1105.16(19) _cod_original_sg_symbol_H-M 'P 21/a' _cod_database_code 2011129 _cod_database_fobs_code 2011129 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' '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 _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Ni 0.5 0.5 0.5 .0437(2) Uani d S 1 . . Ni N1 0.5981(4) 0.39799(16) 0.5000(4) .0465(8) Uani d . 1 . . N N2 0.6458(7) 0.2566(2) 0.0414(6) .0910(14) Uani d . 1 . . N O1 0.7482(3) 0.52655(13) 0.7096(3) .0501(7) Uani d . 1 . . O O2 0.5928(4) 0.52834(13) 0.3144(3) .0514(7) Uani d . 1 . . O C1 1.0398(5) 0.5839(2) 0.8702(5) .0673(13) Uani d . 1 . . C H1A 1.0030 0.6237 0.9176 .101 Uiso calc R 1 . . H H1B 1.1471 0.5954 0.8477 .101 Uiso calc R 1 . . H H1C 1.0736 0.5470 0.9577 .101 Uiso calc R 1 . . H C2 0.8758(5) 0.56139(19) 0.6930(5) .0478(10) Uani d . 1 . . C C3 0.8762(6) 0.5805(2) 0.5280(6) .0561(11) Uani d . 1 . . C H3 0.9767 0.6081 0.5360 .067 Uiso calc R 1 . . H C4 0.7418(6) 0.56265(18) 0.3512(6) .0489(10) Uani d . 1 . . C C5 0.7715(7) 0.5869(2) 0.1899(6) .0763(14) Uani d . 1 . . C H5A 0.7210 0.5533 0.0935 .114 Uiso calc R 1 . . H H5B 0.9050 0.5928 0.2261 .114 Uiso calc R 1 . . H H5C 0.7075 0.6303 0.1470 .114 Uiso calc R 1 . . H C6 0.5906(5) 0.3700(2) 0.3473(5) .0488(10) Uani d . 1 . . C H6 0.5409 0.3960 0.2402 .059 Uiso calc R 1 . . H C7 0.6537(5) 0.3040(2) 0.3418(5) .0477(10) Uani d . 1 . . C C8 0.7266(6) 0.2645(2) 0.4990(6) .0646(13) Uani d . 1 . . C H8 0.7694 0.2197 0.4981 .078 Uiso calc R 1 . . H C9 0.7342(6) 0.2927(2) 0.6551(6) .0698(13) Uani d . 1 . . C H9 0.7822 0.2675 0.7635 .084 Uiso calc R 1 . . H C10 0.6701(6) 0.3590(2) 0.6508(5) .0559(11) Uani d . 1 . . C H10 0.6773 0.3779 0.7590 .067 Uiso calc R 1 . . H C11 0.6471(6) 0.2771(2) 0.1729(7) .0618(12) Uani d . 1 . . C 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 Ni .0470(4) .0449(4) .0366(3) -.0093(4) .0159(3) -.0015(4) N1 .0474(18) .0511(19) .0377(17) -.0056(16) .0156(15) -.0019(16) N2 .107(3) .091(3) .089(3) -.022(3) .057(3) -.034(3) O1 .0479(15) .0553(17) .0417(15) -.0102(13) .0147(12) .0037(11) O2 .0563(16) .0561(16) .0445(15) -.0092(14) .0247(13) -.0022(12) C1 .060(3) .063(3) .057(3) -.018(2) .006(2) -.005(2) C2 .046(2) .039(2) .053(2) .0002(19) .017(2) .0005(19) C3 .050(2) .056(3) .064(3) -.017(2) .026(2) .001(2) C4 .058(3) .035(2) .062(3) .004(2) .034(2) .0051(19) C5 .092(4) .082(3) .072(3) -.017(3) .052(3) .007(3) C6 .053(2) .046(2) .042(2) -.004(2) .0164(19) .0031(19) C7 .043(2) .049(3) .051(2) -.0112(19) .0206(19) -.008(2) C8 .063(3) .051(3) .074(3) .001(2) .025(2) .006(3) C9 .075(3) .065(3) .057(3) .007(3) .018(2) .015(2) C10 .057(3) .065(3) .037(2) -.006(2) .0123(19) .001(2) C11 .063(3) .051(3) .076(3) -.013(2) .035(3) -.009(2) 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' Ni Ni .3393 1.1124 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Ni O2 3_666 3_666 91.86(10) no O1 Ni O2 . 3_666 88.14(10) no O1 Ni O2 . . 91.86(10) yes O1 Ni N1 3_666 . 88.73(11) no O1 Ni N1 . . 91.27(11) yes O2 Ni N1 3_666 . 89.81(11) no O2 Ni N1 . . 90.19(11) yes C6 N1 C10 . . 117.0(3) no C6 N1 Ni . . 120.8(2) no C10 N1 Ni . . 122.2(3) no C2 O1 Ni . . 124.3(2) yes C4 O2 Ni . . 124.5(3) yes O1 C2 C3 . . 125.6(4) yes O1 C2 C1 . . 115.7(3) yes C3 C2 C1 . . 118.7(4) no C2 C3 C4 . . 127.2(4) no O2 C4 C3 . . 125.1(4) yes O2 C4 C5 . . 116.1(4) yes C3 C4 C5 . . 118.9(4) no N1 C6 C7 . . 122.5(3) no C6 C7 C8 . . 119.5(4) no C6 C7 C11 . . 119.9(4) no C8 C7 C11 . . 120.5(4) no C9 C8 C7 . . 118.2(4) no C8 C9 C10 . . 119.1(4) no N1 C10 C9 . . 123.6(4) no N2 C11 C7 . . 178.5(5) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Ni O1 2.009(2) yes Ni O2 2.016(2) yes Ni N1 2.116(3) yes N1 C6 1.331(4) no N1 C10 1.335(5) no N2 C11 1.135(5) yes O1 C2 1.260(4) yes O2 C4 1.258(4) yes C1 C2 1.513(5) no C2 C3 1.392(5) no C3 C4 1.401(5) no C4 C5 1.503(5) no C6 C7 1.376(5) no C7 C8 1.379(5) no C7 C11 1.447(6) no C8 C9 1.358(6) no C9 C10 1.371(6) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139057807