#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/07/2200720.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_2200720 loop_ _publ_author_name 'Baskar Raj, Savarimuthu' 'Thomas Muthiah, Packianathan' 'Bocelli, Gabriele' 'Righi, Lara' _publ_section_title ; Tetraaqua(8-hydroxyquinoline-5-sulfonato-N,O)nickel(II) monohydrate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m591 _journal_page_last m594 _journal_paper_doi 10.1107/S1600536801017792 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Ni (C9 H13 N O8 S)], H2 O' _chemical_formula_moiety 'C9 H13 N Ni O8 S, H2 O' _chemical_formula_structural '(Ni (C9 H5 N O4 S) (H2 O)4), H2 O' _chemical_formula_sum 'C9 H15 N Ni O9 S' _chemical_formula_weight 371.99 _chemical_name_common ; 8-Hydroxyquinoline-5-sulfonic acid nickel(II) ; _chemical_name_systematic ; [Tetraaqua(quinolinolato-N,O]-5-sulfonic nickel(II)]monohydrate ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 93.73(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.366(2) _cell_length_b 9.000(2) _cell_length_c 21.456(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.0 _cell_measurement_theta_min 1.9 _cell_volume 1419.4(5) _computing_cell_refinement MolEN _computing_data_collection 'MolEN (Fair, 1990)' _computing_data_reduction MolEN _computing_molecular_graphics 'PLATON97 (Spek, 1997)' _computing_publication_material PLATON97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .94 _diffrn_measured_fraction_theta_max .94 _diffrn_measurement_device_type 'Bruker AXS SMART' _diffrn_measurement_method \w--2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-ficus sealed tube' _diffrn_radiation_type MoKa _diffrn_radiation_wavelength .71069 _diffrn_reflns_av_R_equivalents .0231 _diffrn_reflns_av_sigmaI/netI .0160 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 14764 _diffrn_reflns_reduction_process ; ? ; _diffrn_reflns_theta_full 28.05 _diffrn_reflns_theta_max 28.05 _diffrn_reflns_theta_min 1.90 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.556 _exptl_absorpt_correction_T_max .678 _exptl_absorpt_correction_T_min .519 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.741 _exptl_crystal_density_method none _exptl_crystal_description Prism _exptl_crystal_F_000 768 _exptl_crystal_size_max .36 _exptl_crystal_size_mid .29 _exptl_crystal_size_min .25 _refine_diff_density_max .127 _refine_diff_density_min -.099 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 251 _refine_ls_number_reflns 3222 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.024 _refine_ls_R_factor_all .0267 _refine_ls_R_factor_gt .0228 _refine_ls_shift/su_max .009 _refine_ls_shift/su_mean .001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.4020P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .0624 _reflns_number_gt 2925 _reflns_number_total 3222 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ob6080.cif _cod_data_source_block I _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_enum 1527 2010-12-29 10:47:43Z saulius 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_sg_symbol_H-M 'P 21/n' _cod_database_code 2200720 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z 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 Ni1 .02840(10) .02350(10) .01820(10) -.00340(10) .00020(10) .00000(10) S17 .0299(2) .0271(2) .0184(2) .00440(10) -.00060(10) -.00340(10) O2 .0446(7) .0278(6) .0305(6) -.0090(5) .0102(5) -.0051(5) O3 .0315(6) .0353(7) .0377(7) -.0024(5) .0031(6) .0061(5) O4 .0310(6) .0364(6) .0263(6) .0018(5) .0014(5) .0037(5) O5 .0394(7) .0340(6) .0210(5) -.0083(5) .0002(5) .0026(5) O6 .0372(6) .0261(5) .0188(5) -.0066(4) -.0006(4) .0022(4) O18 .0421(7) .0295(6) .0275(6) .0039(5) -.0050(5) -.0087(5) O19 .0386(6) .0402(7) .0253(6) .0010(5) .0070(5) .0002(5) O20 .0378(6) .0393(7) .0292(6) .0133(5) -.0014(5) -.0001(5) N7 .0280(6) .0239(6) .0214(6) -.0029(5) .0000(5) -.0007(5) C8 .0383(9) .0231(7) .0271(8) -.0038(6) -.0015(6) -.0011(6) C9 .0445(10) .0240(8) .0308(8) -.0027(7) -.0020(7) .0056(6) C10 .0390(9) .0283(8) .0220(8) .0006(7) .0001(6) .0041(6) C11 .0258(7) .0255(7) .0212(7) .0001(6) .0022(5) -.0002(6) C12 .0281(7) .0277(7) .0184(7) .0001(6) .0005(5) -.0013(5) C13 .0383(9) .0246(7) .0261(8) -.0045(6) .0014(6) -.0044(6) C14 .0447(9) .0225(7) .0249(8) -.0060(7) .0026(7) .0016(6) C15 .0271(7) .0262(7) .0206(7) -.0033(6) .0016(5) .0021(5) C16 .0246(7) .0234(7) .0205(7) -.0018(5) .0019(5) -.0010(5) O1 .0498(8) .0353(7) .0382(7) -.0066(6) .0060(6) -.0056(6) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Ni1 .14810(3) .23203(2) .444080(10) .02340(10) Uani . . 1.000 Ni S17 -.09951(5) .03912(4) .13820(2) .02520(10) Uani . . 1.000 S O2 .25729(19) .43254(14) .47382(6) .0340(4) Uani . . 1.000 O O3 .41182(17) .16353(15) .42669(7) .0348(4) Uani . . 1.000 O O4 -.10412(16) .31460(14) .46637(6) .0313(3) Uani . . 1.000 O O5 .18929(17) .15168(14) .53371(5) .0315(3) Uani . . 1.000 O O6 .05801(15) .03199(12) .41243(5) .0275(3) Uani . . 1.000 O O18 -.12771(16) -.11759(13) .12173(5) .0333(4) Uani . . 1.000 O O19 .05744(16) .10137(14) .10897(5) .0345(4) Uani . . 1.000 O O20 -.26216(16) .12715(14) .12556(5) .0356(4) Uani . . 1.000 O N7 .09165(17) .28958(14) .35164(6) .0245(3) Uani . . 1.000 N C8 .0987(2) .42023(17) .32393(8) .0297(5) Uani . . 1.000 C C9 .0583(3) .43781(18) .25937(8) .0333(5) Uani . . 1.000 C C10 .0113(2) .31748(18) .22336(7) .0298(5) Uani . . 1.000 C C11 .0010(2) .17478(16) .25149(7) .0241(4) Uani . . 1.000 C C12 -.0463(2) .04052(16) .21937(7) .0248(4) Uani . . 1.000 C C13 -.0524(2) -.09077(18) .25230(8) .0297(5) Uani . . 1.000 C C14 -.0148(2) -.09687(17) .31715(7) .0307(5) Uani . . 1.000 C C15 .0290(2) .03031(16) .35102(7) .0246(4) Uani . . 1.000 C C16 .04154(19) .16756(16) .31690(7) .0228(4) Uani . . 1.000 C O1 .1686(2) .34024(17) .03504(7) .0410(4) Uani . . 1.000 O H2 .322(3) .481(3) .4524(12) .056(7) Uiso . . 1.000 H H2' .199(4) .493(3) .4902(12) .057(7) Uiso . . 1.000 H H3 .468(4) .222(3) .4062(13) .062(8) Uiso . . 1.000 H H3' .465(4) .149(3) .4579(14) .071(9) Uiso . . 1.000 H H4 -.155(4) .261(3) .4878(13) .057(8) Uiso . . 1.000 H H4' -.166(3) .332(3) .4343(13) .060(7) Uiso . . 1.000 H H5 .108(3) .098(3) .5469(11) .050(6) Uiso . . 1.000 H H5' .219(3) .217(3) .5628(13) .057(7) Uiso . . 1.000 H H8 .135(2) .504(2) .3498(8) .027(4) Uiso . . 1.000 H H9 .063(3) .533(2) .2401(10) .043(5) Uiso . . 1.000 H H10 -.015(3) .329(2) .1786(10) .038(5) Uiso . . 1.000 H H13 -.090(3) -.181(2) .2304(9) .036(5) Uiso . . 1.000 H H14 -.019(3) -.186(2) .3396(10) .046(6) Uiso . . 1.000 H H1 .125(4) .294(3) .0586(14) .063(9) Uiso . . 1.000 H H1' .225(4) .396(3) .0519(12) .058(8) Uiso . . 1.000 H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S .1246 .1234 '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' N N .0061 .0033 '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' C C .0033 .0016 '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 O2 Ni1 O3 88.00(6) yes O2 Ni1 O4 87.28(6) yes O2 Ni1 O5 89.28(5) yes O2 Ni1 O6 175.96(5) yes O2 Ni1 N7 97.35(5) yes O3 Ni1 O4 175.02(6) yes O3 Ni1 O5 88.91(6) yes O3 Ni1 O6 88.05(5) yes O3 Ni1 N7 91.94(6) yes O4 Ni1 O5 89.44(5) yes O4 Ni1 O6 96.69(5) yes O4 Ni1 N7 90.24(5) yes O5 Ni1 O6 91.50(5) yes O5 Ni1 N7 173.34(5) yes O6 Ni1 N7 81.93(5) yes O18 S17 O19 111.65(7) ? O18 S17 O20 112.27(7) ? O18 S17 C12 105.33(7) ? O19 S17 O20 112.20(7) ? O19 S17 C12 106.87(7) ? O20 S17 C12 108.05(7) ? Ni1 O6 C15 111.94(9) ? H2 O2 H2' 104(3) no Ni1 O2 H2 121.9(19) no Ni1 O2 H2' 122(2) no Ni1 O3 H3 115(2) no Ni1 O3 H3' 109(2) no H3 O3 H3' 109(3) no Ni1 O4 H4 113(2) no H4 O4 H4' 111(3) no Ni1 O4 H4' 109.4(17) no Ni1 O5 H5' 116.4(18) no H5 O5 H5' 107(2) no Ni1 O5 H5 117.1(16) no H1 O1 H1' 108(3) no C8 N7 C16 119.21(14) ? Ni1 N7 C16 110.67(10) ? Ni1 N7 C8 130.12(11) ? N7 C8 C9 122.12(15) ? C8 C9 C10 119.93(15) no C9 C10 C11 119.71(14) no C10 C11 C12 125.38(14) no C12 C11 C16 118.02(13) no C10 C11 C16 116.60(13) no S17 C12 C13 119.23(12) ? S17 C12 C11 121.13(11) ? C11 C12 C13 119.64(14) no C12 C13 C14 122.08(15) no C13 C14 C15 120.90(14) no C14 C15 C16 117.57(14) no O6 C15 C14 123.42(14) ? O6 C15 C16 119.01(13) ? N7 C16 C15 115.85(13) ? N7 C16 C11 122.42(13) ? C11 C16 C15 121.72(13) no C9 C8 H8 120.8(10) no N7 C8 H8 117.1(10) no C8 C9 H9 121.1(13) no C10 C9 H9 118.9(13) no C11 C10 H10 120.1(11) no C9 C10 H10 120.1(11) no C12 C13 H13 119.2(11) no C14 C13 H13 118.7(11) no C13 C14 H14 122.2(13) no C15 C14 H14 116.9(13) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ni1 O2 . . 2.0601(14) yes Ni1 O3 . . 2.0945(14) yes Ni1 O4 . . 2.0852(13) yes Ni1 O5 . . 2.0585(12) yes Ni1 O6 . . 2.0209(12) yes Ni1 N7 . . 2.0658(14) yes S17 O18 . . 1.4655(13) ? S17 O19 . . 1.4622(13) ? S17 O20 . . 1.4472(13) ? S17 C12 . . 1.7601(16) ? O6 C15 . . 1.3211(19) ? O2 H2 . . .81(2) no O2 H2' . . .79(3) no O3 H3' . . .76(3) no O3 H3 . . .82(3) no O4 H4' . . .82(3) no O4 H4 . . .78(3) no O5 H5 . . .83(2) no O5 H5' . . .87(3) no O1 H1 . . .74(3) no O1 H1' . . .73(3) no N7 C8 . . 1.320(2) ? N7 C16 . . 1.365(2) ? C8 C9 . . 1.407(2) no C9 C10 . . 1.362(2) no C10 C11 . . 1.423(2) no C11 C12 . . 1.423(2) no C11 C16 . . 1.417(2) no C12 C13 . . 1.379(2) no C13 C14 . . 1.402(2) no C14 C15 . . 1.383(2) no C15 C16 . . 1.442(2) no C8 H8 . . .964(18) no C9 H9 . . .953(19) no C10 H10 . . .97(2) no C13 H13 . . .970(18) no C14 H14 . . .937(19) no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O1 H1 O19 . .74(3) 2.12(3) 2.824(2) 159(3) yes O1 H1' O6 2_555 .73(3) 2.12(3) 2.830(2) 165(3) yes O2 H2 O19 2_555 .81(2) 1.96(3) 2.7644(19) 170(2) yes O2 H2' O4 3_566 .79(3) 2.11(3) 2.879(2) 166(3) yes O3 H3 O18 2_555 .82(3) 1.98(3) 2.7756(19) 165(3) yes O3 H3' O1 4_555 .76(3) 2.16(3) 2.900(2) 162(3) yes O4 H4 O1 4_455 .78(3) 1.93(3) 2.690(2) 166(3) yes O4 H4' O18 2_455 .82(3) 1.93(2) 2.7133(18) 161(2) yes O5 H5 O6 3_556 .83(2) 1.94(2) 2.7677(18) 172(2) yes O5 H5' O20 4_555 .87(3) 1.94(3) 2.8075(18) 169(2) yes C8 H8 O19 2_555 .964(18) 2.534(16) 3.267(2) 132.8(12) yes C13 H13 O18 . .970(18) 2.399(19) 2.831(2) 106.4(13) yes C14 H14 O20 2_445 .937(19) 2.48(2) 3.262(2) 141.2(18) 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 _geom_torsion_publ_flag O3 Ni1 O6 C15 -85.26(10) no O4 Ni1 O6 C15 96.27(10) no O5 Ni1 O6 C15 -174.12(10) no N7 Ni1 O6 C15 6.98(10) no O2 Ni1 N7 C8 -8.99(14) no O2 Ni1 N7 C16 170.54(10) no O3 Ni1 N7 C8 -97.22(14) no O3 Ni1 N7 C16 82.31(10) no O4 Ni1 N7 C8 78.30(14) no O4 Ni1 N7 C16 -102.17(10) no O6 Ni1 N7 C8 175.03(14) no O6 Ni1 N7 C16 -5.44(10) no O18 S17 C12 C13 -4.49(14) no O19 S17 C12 C13 -123.37(13) no O20 S17 C12 C13 115.69(13) no O20 S17 C12 C11 -63.70(14) no O18 S17 C12 C11 176.12(12) no O19 S17 C12 C11 57.25(14) no Ni1 O6 C15 C14 173.08(12) no Ni1 O6 C15 C16 -7.50(17) no Ni1 N7 C16 C11 -177.90(11) no Ni1 N7 C8 C9 178.69(13) no C8 N7 C16 C11 1.7(2) no C8 N7 C16 C15 -177.24(13) no Ni1 N7 C16 C15 3.17(16) no C16 N7 C8 C9 -.8(2) no N7 C8 C9 C10 -.5(3) no C8 C9 C10 C11 .8(3) no C9 C10 C11 C12 180.00(16) no C9 C10 C11 C16 .0(2) no C10 C11 C12 S17 -.2(2) no C12 C11 C16 C15 -2.4(2) no C10 C11 C12 C13 -179.61(15) no C10 C11 C16 C15 177.59(14) no C12 C11 C16 N7 178.73(14) no C16 C11 C12 C13 .4(2) no C10 C11 C16 N7 -1.3(2) no C16 C11 C12 S17 179.77(11) no S17 C12 C13 C14 -178.83(12) no C11 C12 C13 C14 .6(2) no C12 C13 C14 C15 .5(2) no C13 C14 C15 C16 -2.4(2) no C13 C14 C15 O6 177.01(14) no O6 C15 C16 N7 2.9(2) no O6 C15 C16 C11 -176.04(13) no C14 C15 C16 N7 -177.65(13) no C14 C15 C16 C11 3.4(2) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168308596