#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/34/2003455.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_2003455 loop_ _publ_author_name 'Skoulika, S.' 'Michaelides, A.' 'Aubry, A.' _publ_section_title ; Two Ternary Ni^II^ Complexes: Bisglycinato(1,10-phenanthroline)nickel(II) Trihydrate and Bisglycinato(2,2'-bipyridine)nickel(II) Trihydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 843 _journal_page_last 846 _journal_paper_doi 10.1107/S0108270194012709 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C14 H22 N4 Ni O7' _chemical_formula_weight 417.1 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 109.33(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.827(1) _cell_length_b 9.416(1) _cell_length_c 15.716(1) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 32 _cell_measurement_theta_min 16 _cell_volume 1791.2(3) _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method \w-2\q _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 3346 _diffrn_reflns_theta_max 70 _diffrn_standards_decay_% 'not significant' _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.996 _exptl_absorpt_correction_type none _exptl_crystal_colour Purple _exptl_crystal_density_diffrn 1.55 _exptl_crystal_description Prismatic _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.66 _refine_diff_density_min -0.93 _refine_ls_goodness_of_fit_obs 1.886 _refine_ls_hydrogen_treatment refxyz _refine_ls_number_parameters 307 _refine_ls_number_reflns 2925 _refine_ls_R_factor_obs 0.056 _refine_ls_shift/esd_max 0.6 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.00185F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.068 _reflns_number_observed 2925 _reflns_number_total 3232 _reflns_observed_criterion I>3\s(I) _cod_data_source_file hr1020.cif _cod_data_source_block hr1020b _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.00185F^2^]' 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^(F) + 0.00185F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1791.2 _cod_original_sg_symbol_H-M 'P 21/c' _cod_original_formula_sum 'C14 H22 N4 Ni1 O7' _cod_database_code 2003455 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_B_iso_or_equiv Ni .17622(4) .20955(5) .29365(3) 2.70(1) O(1) .0494(2) .3346(2) .3090(1) 3.14(5) O(2) -.0953(2) .3272(3) .3563(2) 4.86(7) O(3) .2191(2) .3541(3) .2115(1) 3.33(5) O(4) .1989(2) .4076(3) .0693(2) 4.11(6) N(1) .2913(2) .3025(3) .4069(2) 3.10(6) N(2) .3199(2) .0876(3) .3085(2) 3.15(6) N(3) .1128(2) .0679(3) .3665(2) 3.25(6) N(4) .0719(2) .1391(3) .1680(2) 3.11(6) C(1) .2688(3) .4095(4) .4543(2) 3.25(7) C(2) .3453(3) .4605(4) .5324(3) 4.25(9) C(3) .4474(4) .3977(5) .5631(2) 4.8(1) C(4) .4717(3) .2890(5) .5137(2) 4.39(9) C(5) .3921(3) .2444(4) .4347(2) 3.59(7) C(6) .4103(3) .1303(4) .3759(2) 3.29(7) C(7) .5127(3) .0704(5) .3880(3) 4.35(9) C(8) .5226(3) -.0357(5) .3302(3) 4.9(1) C(9) .4288(3) -.0829(4) .2638(3) 4.38(9) C(10) .3292(3) -.0179(4) .2552(2) 3.76(7) C(13) -.0170(3) .2683(4) .3386(2) 3.02(7) C(14) -.0013(3) .1097(3) .3542(2) 3.34(7) C(15) .1785(3) .3326(4) .1271(2) 3.13(6) C(16) .1024(3) .2071(4) .0958(2) 4.09(8) O(W1) .2945(2) .6156(3) .2869(2) 4.93(7) O(W2) .1654(3) .7479(4) .3809(2) 5.65(8) O(W3) .2365(3) .7988(3) .5716(3) 5.90(9) H(C2) .540(3) .251(4) .525(3) 3 H(C3) .507(3) .424(4) .615(2) 3 H(C4) .319(3) .537(4) .564(3) 3 H(C5) .191(3) .445(4) .432(2) 3 H(C7) .578(3) .095(4) .434(3) 3 H(C8) .589(3) -.077(4) .342(2) 3 H(C9) .435(3) -.160(4) .223(3) 3 H(C10) .257(3) -.039(5) .211(2) 3 H'(C14) -.048(3) .058(4) .302(3) 3 H"(C14) -.018(3) .085(4) .410(3) 3 H'(C16) .149(3) .124(4) .070(3) 3 H"(C16) .040(3) .256(4) .052(3) 3 H'(N3) .113(3) -.039(4) .360(3) 3 H"(N3) .161(3) .077(4) .433(3) 3 H'(N4) -.007(3) .172(4) .162(3) 3 H"(N4) .063(3) .032(4) .154(3) 3 H'(W1) .307(3) .670(4) .234(3) 3 H"(W1) .264(3) .520(4) .258(3) 3 H'(W2) .219(3) .691(4) .357(3) 3 H"(W2) .223(3) .771(4) .443(3) 3 H'(W3) .179(3) .745(4) .592(3) 3 H"(W3) .219(3) .905(4) .561(3) 3 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 O(1) Ni O(3) 94.58(9) yes O(1) Ni N(1) 91.30(10) yes O(1) Ni N(2) 167.63(9) yes O(1) Ni N(3) 80.60(10) yes O(1) Ni N(4) 90.50(10) yes O(3) Ni N(1) 89.90(10) yes O(3) Ni N(2) 91.40(10) yes O(3) Ni N(3) 172.95(9) yes O(3) Ni N(4) 80.70(10) yes N(1) Ni N(2) 77.90(10) yes N(1) Ni N(3) 95.40(10) yes N(1) Ni N(4) 170.50(10) yes N(2) Ni N(3) 94.30(10) yes N(2) Ni N(4) 101.20(10) yes N(3) Ni N(4) 94.10(10) yes Ni O(1) C(13) 114.2(2) no Ni O(3) C(15) 116.3(2) no Ni N(1) C(5) 116.1(2) no Ni N(1) C(1) 124.5(2) no N(2) C(10) C(9) 122.8(3) no O(1) C(13) O(2) 123.3(3) no C(5) N(1) C(1) 119.3(3) no Ni N(2) C(6) 114.6(2) no Ni N(2) C(10) 126.3(2) no C(6) N(2) C(10) 119.0(3) no Ni N(3) C(14) 108.0(2) no Ni N(4) C(16) 109.9(2) no N(1) C(1) C(2) 122.4(3) no C(5) C(4) C(3) 119.5(4) no C(4) C(3) C(2) 119.3(3) no C(3) C(2) C(1) 118.6(4) no N(1) C(5) C(4) 120.9(3) no N(1) C(5) C(6) 115.3(2) no C(4) C(5) C(6) 123.8(3) no N(2) C(6) C(5) 115.7(3) no N(2) C(6) C(7) 121.1(3) no C(5) C(6) C(7) 123.1(3) no C(6) C(7) C(8) 119.6(3) no C(7) C(8) C(9) 118.9(4) no C(8) C(9) C(10) 118.5(4) no O(4) C(15) O(3) 123.9(3) no O(4) C(15) C(16) 118.4(3) no O(1) C(13) C(14) 118.5(3) no O(2) C(13) C(14) 118.2(3) no N(3) C(14) C(13) 111.1(3) no O(3) C(15) C(16) 117.6(3) no N(4) C(16) C(15) 113.6(3) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Ni O(1) 2.086(2) yes Ni O(3) 2.072(2) yes Ni N(1) 2.091(2) yes Ni N(2) 2.118(3) yes Ni N(3) 2.089(3) yes Ni N(4) 2.093(2) yes O(1) C(13) 1.262(4) no O(2) C(13) 1.257(5) no O(3) C(15) 1.270(3) no O(4) C(15) 1.245(4) no N(1) C(5) 1.340(5) no N(1) C(1) 1.338(4) no N(2) C(6) 1.347(4) no N(2) C(10) 1.331(5) no N(3) C(14) 1.465(4) no N(4) C(16) 1.465(5) no C(1) C(2) 1.386(4) no C(5) C(6) 1.484(5) no C(2) C(3) 1.381(6) no C(3) C(4) 1.371(6) no C(4) C(5) 1.379(4) no C(6) C(7) 1.384(5) no C(7) C(8) 1.384(6) no C(8) C(9) 1.380(5) no C(9) C(10) 1.382(5) no C(13) C(14) 1.516(5) no C(15) C(16) 1.508(5) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139054272