#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301798 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011040.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_2011040 loop_ _publ_author_name 'Cabaleiro-Mart\'inez, Santiago' 'Castro, Jes\'us' 'Romero, Jaime' 'Garc\'ia-V\'azquez, Jos\'e A.' 'Sousa, Antonio' _publ_section_title ; Hexaaquacobalt(II) bis(4-toluenesulfonate) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e249 _journal_page_last e250 _journal_paper_doi 10.1107/S0108270100006600 _journal_volume 56 _journal_year 2000 _chemical_formula_moiety '2C7 H7 O3 S 1-, Co1 H12 O6 2+' _chemical_formula_structural '[Co (H2O)6] (C7 H7 O3 S)2' _chemical_formula_sum 'C14 H26 Co O12 S2' _chemical_formula_weight 509.40 _chemical_name_systematic ; Hexaaquacobalt(II) 4-Toluenesulfonate ; _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' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 91.7544(8) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 6.98670(10) _cell_length_b 6.30490(10) _cell_length_c 25.23300(10) _cell_measurement_reflns_used 54 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27 _cell_measurement_theta_min 3 _cell_volume 1111.00(2) _computing_cell_refinement SMART _computing_data_collection 'SMART (Siemens, 1995)' _computing_data_reduction 'SAINT (Siemens, 1996)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1998)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .912 _diffrn_measured_fraction_theta_max .912 _diffrn_measurement_device 'Siemens CCD' _diffrn_measurement_method \w _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 .032 _diffrn_reflns_av_sigmaI/netI .0370 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 7307 _diffrn_reflns_theta_full 28.28 _diffrn_reflns_theta_max 28.28 _diffrn_reflns_theta_min 1.61 _diffrn_standards_decay_% .37 _diffrn_standards_interval_count 'set of frames' _diffrn_standards_number '50 first frames' _exptl_absorpt_coefficient_mu 1.016 _exptl_absorpt_correction_T_max .953 _exptl_absorpt_correction_T_min .567 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour pink _exptl_crystal_density_diffrn 1.523 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 530 _exptl_crystal_size_max .55 _exptl_crystal_size_mid .45 _exptl_crystal_size_min .05 _refine_diff_density_max .283 _refine_diff_density_min -.522 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 185 _refine_ls_number_reflns 2753 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.013 _refine_ls_R_factor_all .041 _refine_ls_R_factor_gt .036 _refine_ls_shift/su_max .006 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.2261P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .098 _reflns_number_gt 2430 _reflns_number_total 2753 _reflns_threshold_expression I>2sigma(I) _cod_data_source_file qa0289.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.2261P] 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^)+(0.0578P)^2^+0.2261P] where P = (Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'P 21/n' _cod_original_formula_sum 'C14 H26 Co1 O12 S2' _cod_database_code 2011040 _cod_database_fobs_code 2011040 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Co .5000 .5000 .0000 .03302(12) Uani d S 1 . . Co S 1.01488(7) 1.11254(6) .095751(19) .03583(13) Uani d . 1 . . S O1 1.0146(2) 1.3431(2) .09155(6) .0469(3) Uani d . 1 . . O O2 .8459(2) 1.0174(2) .07033(7) .0483(4) Uani d . 1 . . O O3 1.1922(2) 1.0197(2) .07769(7) .0493(4) Uani d . 1 . . O C11 1.0036(3) 1.0519(3) .16394(8) .0407(4) Uani d . 1 . . C C12 1.0549(4) 1.1986(4) .20221(11) .0591(6) Uani d . 1 . . C H12 1.081(4) 1.333(4) .1924(11) .058(7) Uiso d . 1 . . H C13 1.0461(4) 1.1425(6) .25582(12) .0724(8) Uani d . 1 . . C H13 1.079(5) 1.259(6) .2761(13) .083(10) Uiso d . 1 . . H C14 .9868(4) .9448(6) .27102(11) .0656(7) Uani d . 1 . . C C15 .9379(5) .7993(5) .23231(11) .0675(7) Uani d . 1 . . C H15 .891(5) .657(6) .2438(15) .101(11) Uiso d . 1 . . H C16 .9469(4) .8502(4) .17887(10) .0568(6) Uani d . 1 . . C H16 .912(5) .743(5) .1524(13) .080(9) Uiso d . 1 . . H C17 .9707(7) .8857(10) .32885(14) .0977(14) Uani d . 1 . . C H17A .859(9) .892(10) .337(2) .17(2) Uiso d . 1 . . H H17B 1.026(7) 1.036(8) .343(2) .124(17) Uiso d . 1 . . H H17C 1.055(10) .793(10) .342(3) .19(3) Uiso d . 1 . . H O1W .5091(2) .2098(2) .03690(7) .0501(4) Uani d D 1 . . O O2W .7271(3) .6077(2) .04776(9) .0623(5) Uani d D 1 . . O O3W .2971(3) .6089(2) .05220(9) .0624(5) Uani d D 1 . . O H3B .213(5) .531(5) .0629(14) .080(11) Uiso d . 1 . . H H2B .816(4) .531(4) .0582(13) .072(9) Uiso d D 1 . . H H1A .610(3) .153(4) .0471(10) .050(7) Uiso d D 1 . . H H1B .413(3) .157(4) .0492(11) .060(8) Uiso d D 1 . . H H2A .763(4) .723(3) .0492(10) .055(7) Uiso d D 1 . . H H3A .267(4) .731(3) .0572(12) .072(9) Uiso d D 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 Co .03181(19) .02013(17) .0470(2) -.00080(11) -.00076(14) -.00135(12) S .0362(2) .0226(2) .0486(3) -.00076(15) -.00006(18) .00074(16) O1 .0492(8) .0225(6) .0692(9) -.0007(5) .0034(7) .0032(6) O2 .0484(8) .0334(7) .0620(9) -.0056(6) -.0137(7) .0018(6) O3 .0477(8) .0338(7) .0672(10) .0045(6) .0138(7) .0015(6) C11 .0345(9) .0385(9) .0489(11) -.0007(7) -.0009(8) -.0017(8) C12 .0601(14) .0538(13) .0636(14) -.0116(11) .0032(11) -.0136(11) C13 .0635(17) .094(2) .0596(15) -.0051(15) -.0037(12) -.0230(16) C14 .0488(13) .0931(19) .0548(14) .0065(14) .0008(11) .0055(14) C15 .0764(18) .0654(16) .0607(15) -.0044(14) .0018(13) .0144(13) C16 .0717(16) .0442(11) .0542(13) -.0087(11) -.0021(11) .0050(10) C17 .080(2) .160(5) .0534(17) .011(3) .0056(16) .011(2) O1W .0399(8) .0327(7) .0779(11) .0015(6) .0022(7) .0160(7) O2W .0580(10) .0281(7) .0985(14) -.0032(7) -.0350(9) -.0026(8) O3W .0647(11) .0289(7) .0958(13) .0008(7) .0372(10) -.0058(8) 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' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co .3494 .9721 '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 O1W Co O1W . 3_665 180.0 y O1W Co O2W . 3_665 89.10(7) y O1W Co O2W 3_665 3_665 90.90(7) ? O1W Co O2W . . 90.90(7) y O1W Co O2W 3_665 . 89.10(7) ? O2W Co O2W 3_665 . 180.0 ? O1W Co O3W . 3_665 88.90(7) y O1W Co O3W 3_665 3_665 91.10(7) ? O2W Co O3W 3_665 3_665 92.75(9) ? O2W Co O3W . 3_665 87.25(9) y O1W Co O3W . . 91.10(7) y O1W Co O3W 3_665 . 88.90(7) ? O2W Co O3W 3_665 . 87.25(9) ? O2W Co O3W . . 92.75(9) y O3W Co O3W 3_665 . 180.0 ? O2 S O3 . . 112.52(10) ? O2 S O1 . . 112.31(9) ? O3 S O1 . . 112.17(9) ? O2 S C11 . . 106.28(10) ? O3 S C11 . . 106.35(10) ? O1 S C11 . . 106.67(9) ? C12 C11 C16 . . 119.7(2) ? C12 C11 S . . 121.28(18) ? C16 C11 S . . 118.97(17) ? C11 C12 C13 . . 119.3(3) ? C11 C12 H12 . . 119.2(18) ? C13 C12 H12 . . 121.1(18) ? C14 C13 C12 . . 121.5(3) ? C14 C13 H13 . . 130(2) ? C12 C13 H13 . . 108(2) ? C13 C14 C15 . . 118.5(3) ? C13 C14 C17 . . 121.7(4) ? C15 C14 C17 . . 119.8(4) ? C14 C15 C16 . . 121.2(3) ? C14 C15 H15 . . 118(2) ? C16 C15 H15 . . 121(2) ? C11 C16 C15 . . 119.8(2) ? C11 C16 H16 . . 121.1(19) ? C15 C16 H16 . . 119.1(19) ? C14 C17 H17A . . 109(4) ? C14 C17 H17B . . 94(3) ? H17A C17 H17B . . 102(5) ? C14 C17 H17C . . 117(4) ? H17A C17 H17C . . 126(6) ? H17B C17 H17C . . 103(5) ? Co O1W H1A . . 123.0(18) ? Co O1W H1B . . 121.3(19) ? H1A O1W H1B . . 114(3) ? Co O2W H2B . . 123(2) ? Co O2W H2A . . 125.4(19) ? H2B O2W H2A . . 107(3) ? Co O3W H3B . . 122(2) ? Co O3W H3A . . 127(2) ? H3B O3W H3A . . 109(3) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co O1W . 2.0529(14) y Co O1W 3_665 2.0529(14) ? Co O2W 3_665 2.0770(16) ? Co O2W . 2.0770(16) y Co O3W 3_665 2.0810(16) ? Co O3W . 2.0810(16) y S O2 . 1.4557(15) ? S O3 . 1.4560(15) ? S O1 . 1.4572(13) ? S C11 . 1.767(2) ? C11 C12 . 1.376(3) ? C11 C16 . 1.388(3) ? C12 C13 . 1.402(4) ? C12 H12 . .91(3) ? C13 C14 . 1.371(5) ? C13 H13 . .92(3) ? C14 C15 . 1.375(4) ? C14 C17 . 1.514(5) ? C15 C16 . 1.389(4) ? C15 H15 . 1.00(4) ? C16 H16 . .98(3) ? C17 H17A . .81(6) ? C17 H17B . 1.08(5) ? C17 H17C . .88(7) ? O1W H1A . .823(16) ? O1W H1B . .821(17) ? O2W H2B . .826(18) ? O2W H2A . .773(17) ? O3W H3B . .82(4) ? O3W H3A . .809(13) ? 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 O1W H1A O2 1_545 .823(16) 1.934(17) 2.756(2) 179(3) y O1W H1B O3 1_445 .821(17) 1.925(17) 2.745(2) 177(3) y O2W H2A O2 . .773(17) 2.008(17) 2.767(2) 167(3) y O1W H1A O1 1_545 .823(16) 3.24(2) 3.845(2) 132(2) y O3W H3A O3 1_455 .809(13) 1.968(14) 2.773(2) 174(3) y O3W H3B O1 1_445 .82(4) 1.98(4) 2.795(2) 178(3) y C12 H12 O1 . .91(3) 2.57(3) 2.942(3) 105(2) ? C13 H13 C15 2_755 .92(3) 3.40(3) 3.741(4) 105(2) ? C13 H13 C14 2_755 .92(3) 3.50(3) 3.857(4) 106(2) ? C12 H12 C17 2_755 .91(3) 3.21(3) 3.626(6) 110(2) ? 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 O2 S C11 C12 -140.21(19) O3 S C11 C12 99.7(2) O1 S C11 C12 -20.2(2) O2 S C11 C16 41.6(2) O3 S C11 C16 -78.5(2) O1 S C11 C16 161.58(18) C16 C11 C12 C13 -.9(4) S C11 C12 C13 -179.2(2) C11 C12 C13 C14 -.3(4) C12 C13 C14 C15 .9(4) C12 C13 C14 C17 -177.9(3) C13 C14 C15 C16 -.3(4) C17 C14 C15 C16 178.5(3) C12 C11 C16 C15 1.5(4) S C11 C16 C15 179.8(2) C14 C15 C16 C11 -.9(4) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168307725