#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/80/2008067.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_2008067 loop_ _publ_author_name 'Melvin A. Leonard' 'Philip J. Squattrito' 'Surendra N. Dubey' _publ_section_title ; Hexaaquametal(II) 4-styrenesulfonates of manganese, cobalt and nickel ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 35 _journal_page_last 39 _journal_paper_doi 10.1107/S0108270198010105 _journal_volume 55 _journal_year 1999 _chemical_formula_iupac '[Ni (H2 O)6] (C8 H7 S O3)2' _chemical_formula_moiety '2 (C8 H7 S O3), H12 O6 Ni' _chemical_formula_structural '[Ni (H2 O)6]2+ (C8 H7 S O3 -)2' _chemical_formula_sum 'C16 H26 Ni O12 S2' _chemical_formula_weight 533.19 _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' _cell_angle_alpha 90 _cell_angle_beta 100.68(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.292(2) _cell_length_b 6.934(5) _cell_length_c 27.315(5) _cell_measurement_reflns_used 20 _cell_measurement_temperature 296 _cell_measurement_theta_max 19.2 _cell_measurement_theta_min 16.1 _cell_volume 1171.1(10) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1991)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'MITHRIL (Gilmore, 1983)' _diffrn_ambient_temperature 296 _diffrn_measurement_device 'Rigaku AFC-6S' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.032 _diffrn_reflns_av_sigmaI/netI 0.093 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 2454 _diffrn_reflns_theta_max 25 _diffrn_reflns_theta_min 1.5 _diffrn_standards_decay_% -0.20 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.056 _exptl_absorpt_correction_T_max 0.810 _exptl_absorpt_correction_T_min 0.756 _exptl_absorpt_correction_type ; empirical via \y scans of three reflections (North et al., 1968) ; _exptl_crystal_colour 'pale green' _exptl_crystal_density_diffrn 1.512 _exptl_crystal_density_meas ? _exptl_crystal_description slab _exptl_crystal_F_000 556 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.72 _refine_diff_density_min -0.72 _refine_ls_extinction_coef '1.85 \\times 10^-6^' _refine_ls_extinction_method 'Type 2 Gaussian isotropic (Zachariasen, 1968)' _refine_ls_goodness_of_fit_ref 2.27 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 143 _refine_ls_number_reflns 2045 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs 0.081 _refine_ls_shift/su_max 0.045 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 4F~o~^2^/\s^2^(F~o~^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.104 _reflns_number_observed 2045 _reflns_number_total 2238 _reflns_observed_criterion 'I > 0' _cod_data_source_file fg1487.cif _cod_data_source_block ni _cod_depositor_comments ; The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 29 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 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 '4F~o~^2^/\s^2^(F~o~^2^)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 4F~o~^2^/\s^2^(F~o~^2^)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1171.0(10) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2008067 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_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 0.0258(4) 0.0378(5) 0.0553(6) -0.0020(10) 0.0100(4) -0.0020(10) S 0.0282(6) 0.0449(8) 0.0592(9) 0.004(2) 0.0081(6) 0.003(2) O1 0.038(4) 0.059(3) 0.056(4) 0.006(3) 0.007(3) -0.011(3) O2 0.039(5) 0.054(3) 0.088(5) 0.002(3) 0.011(4) 0.022(4) O3 0.027(2) 0.056(2) 0.080(2) 0.006(4) 0.008(2) 0.006(4) O4 0.031(2) 0.045(2) 0.101(3) 0.001(4) -0.009(2) 0.001(4) O5 0.041(5) 0.070(4) 0.099(6) 0.002(3) 0.026(4) 0.040(3) O6 0.038(5) 0.078(4) 0.115(6) -0.011(3) 0.025(4) -0.049(4) C1 0.043(3) 0.040(3) 0.054(3) 0.001(6) 0.012(2) 0.001(6) C2 0.053(4) 0.065(6) 0.071(4) 0.013(3) 0.022(3) 0.002(4) C3 0.094(6) 0.073(6) 0.068(5) 0.013(4) 0.037(4) -0.006(4) C4 0.082(4) 0.060(4) 0.054(4) -0.010(7) 0.011(3) -0.012(7) C5 0.060(4) 0.104(8) 0.056(4) 0.012(5) -0.002(3) 0.004(5) C6 0.052(3) 0.094(7) 0.055(4) 0.017(4) 0.010(3) -0.005(4) C7 0.135(8) 0.073(9) 0.124(8) -0.024(8) -0.048(6) 0.027(8) C8 0.36(2) 0.110(10) 0.097(8) -0.060(10) 0.060(10) -0.015(8) 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_calc_attached_atom Ni 0 0 0 0.0393(3) Uani ? ? S 0.5414(2) 0.0003(4) 0.41110(5) 0.0441(4) Uani ? ? O1 0.4620(7) 0.1741(7) 0.4311(2) 0.051(2) Uani ? ? O2 0.4631(8) -0.1739(7) 0.4315(2) 0.061(2) Uani ? ? O3 0.7757(4) 0.0004(7) 0.41530(10) 0.0550(10) Uani ? ? O4 0.3131(4) 0.0002(7) 0.03460(10) 0.0620(10) Uani ? ? O5 0.0690(7) 0.2077(6) -0.0476(2) 0.068(2) Uani ? ? O6 -0.0709(7) 0.2159(7) 0.0450(2) 0.076(3) Uani ? ? C1 0.4317(7) -0.0020(10) 0.3465(2) 0.0450(10) Uani ? ? C2 0.5522(9) -0.0639(9) 0.3127(2) 0.062(2) Uani ? ? C3 0.4620(10) -0.0676(10) 0.2624(3) 0.075(3) Uani ? ? C4 0.2490(10) -0.0110(10) 0.2460(2) 0.066(2) Uani ? ? C5 0.1290(10) 0.0490(10) 0.2808(2) 0.075(3) Uani ? ? C6 0.2203(9) 0.0540(10) 0.3304(2) 0.067(2) Uani ? ? C7 0.170(2) -0.024(2) 0.1905(4) 0.120(4) Uani ? ? C8 -0.013(2) 0.036(2) 0.1718(4) 0.187(7) Uani ? ? H1 0.4156 -0.1036 0.0458 0.0701 Uani ? ? H2 0.3886 0.1101 0.0440 0.0701 Uani ? ? H3 0.2062 0.2531 -0.0557 0.0765 Uani ? ? H4 -0.0163 0.3333 -0.0567 0.0765 Uani ? ? H5 -0.2008 0.2533 0.0554 0.0872 Uani ? ? H6 0.0353 0.3227 0.0667 0.0872 Uani ? ? H7 0.6979 -0.1045 0.3236 0.0740 Uani ? ? H8 0.5461 -0.1095 0.2390 0.0910 Uani ? ? H9 -0.0176 0.0866 0.2702 0.0901 Uani ? ? H10 0.1369 0.0969 0.3540 0.0805 Uani ? ? H11 0.2597 -0.0792 0.1713 0.1349 Uani ? ? H12 -0.0530 0.0226 0.1361 0.2301 Uani ? ? H13 -0.1042 0.0907 0.1905 0.2301 Uani ? ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ni 0.285 1.113 'International Tables' S 0.110 0.124 'International Tables' O 0.008 0.006 'International Tables' C 0.002 0.002 'International Tables' H 0.000 0.000 'International Tables' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 2 0 2 0 2 1 2 -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 O4 Ni O5 90.4(2) yes O4 Ni O6 91.2(2) yes O5 Ni O6 87.8(2) yes O1 S O2 112.5(2) yes O1 S O3 112.6(3) yes O1 S C1 106.5(3) yes O2 S O3 112.3(3) yes O2 S C1 106.0(4) yes O3 S C1 106.3(2) yes S C1 C2 120.8(4) no S C1 C6 119.4(4) no C2 C1 C6 119.8(5) no C1 C2 C3 119.8(6) no C2 C3 C4 120.8(6) no C3 C4 C5 118.6(6) no C3 C4 C7 115.3(7) no C5 C4 C7 126.0(8) no C4 C5 C6 120.3(6) no C1 C6 C5 120.8(6) no C4 C7 C8 119.0(10) no Ni O4 H1 132 no Ni O4 H2 123 no H1 O4 H2 104 no Ni O5 H3 132 no Ni O5 H4 126 no H3 O5 H4 97 no Ni O6 H5 133 no Ni O6 H6 130 no H5 O6 H6 97 no C1 C2 H7 120 no C3 C2 H7 120 no C2 C3 H8 120 no C4 C3 H8 120 no C4 C5 H9 120 no C6 C5 H9 120 no C1 C6 H10 120 no C5 C6 H10 120 no C4 C7 H11 118 no C8 C7 H11 122 no C7 C8 H12 116 no C7 C8 H13 123 no H12 C8 H13 122 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 Ni O4 ? ? 2.021(3) yes Ni O5 ? ? 2.041(5) yes Ni O6 ? ? 2.038(5) yes S O1 ? ? 1.449(5) yes S O2 ? ? 1.453(5) yes S O3 ? ? 1.457(3) yes S C1 ? ? 1.771(5) yes C1 C2 ? ? 1.367(7) no C1 C6 ? ? 1.377(7) no C2 C3 ? ? 1.386(8) no C3 C4 ? ? 1.384(8) no C4 C5 ? ? 1.386(8) no C4 C7 ? ? 1.508(10) no C5 C6 ? ? 1.371(8) no C7 C8 ? ? 1.240(10) no O4 H1 ? ? 0.98 no O4 H2 ? ? 0.91 no O5 H3 ? ? 0.98 no O5 H4 ? ? 1.03 no O6 H5 ? ? 0.95 no O6 H6 ? ? 1.10 no C2 H7 ? ? 0.95 no C3 H8 ? ? 0.95 no C5 H9 ? ? 0.95 no C6 H10 ? ? 0.95 no C7 H11 ? ? 0.92 no C8 H12 ? ? 0.97 no C8 H13 ? ? 0.92 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 O4 H1 O1 2_645 0.98 1.79 2.739(6) 164 yes O4 H2 O2 2_655 0.91 1.83 2.732(6) 175 yes O5 H3 O1 4_554 0.98 1.79 2.767(6) 177 yes O5 H4 O3 4_454 1.03 1.80 2.799(6) 161 yes O6 H5 O2 2_555 0.95 1.82 2.771(7) 174 yes O6 H6 O3 2_655 1.09 1.72 2.787(6) 164 yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168307658