#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301798 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/16/2011612.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_2011612 loop_ _publ_author_name 'Guillou, Nathalie' 'Livage, Carine' 'Marrot, Jer\^ome' 'F\'erey, Gerard' _publ_section_title ; Tetraaquabis(3,5-dicarboxybenzoato-O)cobalt(II) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1427 _journal_page_last 1428 _journal_paper_doi 10.1107/S0108270100012312 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac '[Co (C9 H5 O6)2 (H2 O)4]' _chemical_formula_moiety 'C18 H18 Co O16' _chemical_formula_sum 'C18 H18 Co O16' _chemical_formula_weight 549.26 _chemical_name_systematic ; Tetraaquabis(3,5-dicarboxybenzoate-O)cobalt(II) ; _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 90.00 _cell_angle_beta 96.8530(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 5.11600(10) _cell_length_b 13.0080(2) _cell_length_c 15.18900(10) _cell_measurement_reflns_used 5763 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 29.77 _cell_measurement_theta_min 2.07 _cell_volume 1003.59(3) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Siemens, 1996)' _computing_data_reduction 'SHELXTL (Siemens, 1994)' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full .905 _diffrn_measured_fraction_theta_max .905 _diffrn_measurement_device_type 'Siemens SMART 1K' _diffrn_measurement_method '\w scans' _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_av_sigmaI/netI .027 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 6860 _diffrn_reflns_theta_full 29.77 _diffrn_reflns_theta_max 29.77 _diffrn_reflns_theta_min 2.07 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu .946 _exptl_absorpt_correction_T_max .928 _exptl_absorpt_correction_T_min .533 _exptl_absorpt_correction_type semi-empirical _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour pink _exptl_crystal_density_diffrn 1.818 _exptl_crystal_density_method 'not measured' _exptl_crystal_description parallelepiped _exptl_crystal_F_000 562 _exptl_crystal_size_max .76 _exptl_crystal_size_mid .14 _exptl_crystal_size_min .08 _refine_diff_density_max .36 _refine_diff_density_min -.40 _refine_ls_extinction_coef .031(2) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 179 _refine_ls_number_reflns 2590 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.090 _refine_ls_R_factor_all .030 _refine_ls_R_factor_gt .025 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.042P)^2^+0.0785P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .073 _reflns_number_gt 2281 _reflns_number_total 2590 _reflns_threshold_expression I>2\s(I) _cod_data_source_file gs1105.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/c' _cod_database_code 2011612 _cod_database_fobs_code 2011612 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 Co1 0.5 1 0 .01799(9) Uani d S 1 . . Co O1 0.28141(17) .88421(7) .05566(6) .0236(2) Uani d . 1 . . O O2 0.02902(18) .76498(8) -.01636(7) .0303(2) Uani d . 1 . . O O3 0.5219(2) .34736(7) .14601(8) .0365(3) Uani d . 1 . . O O4 0.1612(2) .41152(8) .07056(9) .0445(3) Uani d . 1 . . O H4A 0.1293 .3505 .0610 .067 Uiso calc R 1 . . H O5 1.16179(19) .63394(7) .29025(7) .0294(2) Uani d . 1 . . O O6 1.0432(2) .79506(8) .25379(8) .0374(3) Uani d . 1 . . O H6A 1.1773 .8086 .2869 .056 Uiso calc R 1 . . H O7 0.81952(19) .97174(8) .09412(7) .0246(2) Uani d . 1 . . O O8 0.3575(2) 1.10552(8) .08847(7) .0274(2) Uani d . 1 . . O C1 0.3924(2) .70954(9) .08663(8) .0196(2) Uani d . 1 . . C C2 0.3247(2) .60613(9) .07853(8) .0224(3) Uani d . 1 . . C H2 0.1758 .5867 .0410 .027 Uiso calc R 1 . . H C3 0.4779(2) .53088(10) .12621(8) .0219(3) Uani d . 1 . . C C4 0.7028(2) .55907(10) .18195(8) .0225(3) Uani d . 1 . . C H4 0.8070 .5093 .2130 .027 Uiso calc R 1 . . H C5 0.7699(2) .66331(9) .19068(8) .0204(2) Uani d . 1 . . C C6 0.6143(2) .73814(9) .14364(8) .0208(2) Uani d . 1 . . C H6 0.6590 .8072 .1504 .025 Uiso calc R 1 . . H C7 0.2232(2) .79123(9) .03745(8) .0192(2) Uani d . 1 . . C C8 0.3939(3) .42090(10) .11620(9) .0253(3) Uani d . 1 . . C C9 1.0096(2) .69466(10) .25019(8) .0216(2) Uani d . 1 . . C H7A 0.849(5) 1.0181(18) .1287(16) .054(7) Uiso d . 1 . . H H7B 0.967(4) .9479(15) .0807(13) .044(5) Uiso d . 1 . . H H8A 0.236(4) 1.1484(15) .0671(13) .049(6) Uiso d . 1 . . H H8B 0.467(5) 1.1345(15) .1226(14) .049(6) Uiso 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 Co1 .01581(13) .01300(14) .02386(14) .00011(7) -.00297(8) -.00095(8) O1 .0214(4) .0136(4) .0345(5) -.0010(3) -.0013(3) .0013(3) O2 .0273(5) .0172(5) .0414(5) .0007(3) -.0170(4) .0010(4) O3 .0318(5) .0176(5) .0543(7) .0023(4) -.0188(5) .0042(4) O4 .0375(6) .0154(5) .0708(8) -.0030(4) -.0340(5) .0039(5) O5 .0252(5) .0266(5) .0327(5) -.0031(4) -.0112(4) .0079(4) O6 .0309(5) .0215(5) .0533(7) -.0044(4) -.0222(5) -.0011(4) O7 .0197(5) .0212(5) .0309(5) .0022(4) -.0056(4) -.0041(4) O8 .0243(5) .0232(5) .0325(5) .0052(4) -.0056(4) -.0071(4) C1 .0183(5) .0157(5) .0235(6) .0003(4) -.0026(4) .0015(4) C2 .0216(6) .0162(6) .0271(6) -.0001(4) -.0072(5) .0009(4) C3 .0217(6) .0153(5) .0266(6) .0003(4) -.0056(5) .0008(4) C4 .0208(6) .0186(6) .0259(6) .0004(4) -.0065(5) .0023(4) C5 .0185(5) .0178(6) .0231(5) -.0008(4) -.0048(4) .0008(4) C6 .0200(6) .0159(6) .0249(6) -.0018(4) -.0034(4) .0009(4) C7 .0174(5) .0151(5) .0241(5) .0001(4) -.0010(4) .0020(4) C8 .0246(6) .0173(6) .0308(6) .0001(5) -.0099(5) .0006(5) C9 .0202(6) .0206(6) .0226(6) -.0029(4) -.0036(4) .0011(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Co Co .3494 .9721 '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' 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' 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 O7 Co1 O7 . 3_675 180.0 yes O7 Co1 O8 . 3_675 91.14(4) yes O7 Co1 O8 3_675 3_675 88.86(4) yes O7 Co1 O8 . . 88.86(4) yes O7 Co1 O8 3_675 . 91.14(4) yes O8 Co1 O8 3_675 . 180.0 yes O7 Co1 O1 . . 90.52(4) yes O7 Co1 O1 3_675 . 89.48(4) yes O8 Co1 O1 3_675 . 91.76(4) yes O8 Co1 O1 . . 88.24(4) yes O7 Co1 O1 . 3_675 89.48(4) yes O7 Co1 O1 3_675 3_675 90.52(4) yes O8 Co1 O1 3_675 3_675 88.24(4) yes O8 Co1 O1 . 3_675 91.76(4) yes O1 Co1 O1 . 3_675 180.00(5) yes C7 O1 Co1 . . 135.62(8) no C8 O4 H4A . . 109.5 no C9 O6 H6A . . 109.5 no Co1 O7 H7A . . 112.9(17) no Co1 O7 H7B . . 122.8(13) no H7A O7 H7B . . 109(2) no Co1 O8 H8A . . 117.8(13) no Co1 O8 H8B . . 116.4(16) no H8A O8 H8B . . 111(2) no C2 C1 C6 . . 119.28(11) no C2 C1 C7 . . 120.95(10) no C6 C1 C7 . . 119.71(10) no C1 C2 C3 . . 120.79(11) no C1 C2 H2 . . 119.6 no C3 C2 H2 . . 119.6 no C4 C3 C2 . . 120.05(11) no C4 C3 C8 . . 121.30(11) no C2 C3 C8 . . 118.65(10) no C3 C4 C5 . . 119.16(11) no C3 C4 H4 . . 120.4 no C5 C4 H4 . . 120.4 no C6 C5 C4 . . 120.47(10) no C6 C5 C9 . . 119.76(11) no C4 C5 C9 . . 119.77(10) no C1 C6 C5 . . 120.23(11) no C1 C6 H6 . . 119.9 no C5 C6 H6 . . 119.9 no O2 C7 O1 . . 123.24(11) no O2 C7 C1 . . 119.51(11) no O1 C7 C1 . . 117.20(10) no O3 C8 O4 . . 122.60(12) no O3 C8 C3 . . 125.39(11) no O4 C8 C3 . . 112.00(10) no O5 C9 O6 . . 123.30(12) no O5 C9 C5 . . 123.74(11) no O6 C9 C5 . . 112.95(11) no 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 Co1 O7 . 2.0720(9) yes Co1 O7 3_675 2.0720(9) yes Co1 O8 3_675 2.1110(10) yes Co1 O8 . 2.1110(10) yes Co1 O1 . 2.1117(9) yes Co1 O1 3_675 2.1117(9) yes O1 C7 . 1.268(2) yes O2 C7 . 1.256(2) yes O3 C8 . 1.216(2) yes O4 C8 . 1.310(2) yes O4 H4A . .82 yes O5 C9 . 1.219(2) yes O6 C9 . 1.317(2) yes O6 H6A . .82 yes O7 H7A . .80(2) yes O7 H7B . .86(2) yes O8 H8A . .87(2) yes O8 H8B . .81(2) yes C1 C2 . 1.391(2) yes C1 C6 . 1.393(2) yes C1 C7 . 1.511(2) yes C2 C3 . 1.401(2) yes C2 H2 . .93 yes C3 C4 . 1.394(2) yes C3 C8 . 1.496(2) yes C4 C5 . 1.401(2) yes C4 H4 . .93 yes C5 C6 . 1.399(2) yes C5 C9 . 1.491(2) yes C6 H6 . .93 yes 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 H4A O2 3_565 .82 1.80 2.589(2) 161 yes O6 H6A O3 2_755 .82 1.81 2.631(2) 175 yes O7 H7A O5 2_755 .80(2) 1.95(3) 2.740(2) 168 yes O7 H7B O1 1_655 .86(2) 1.89(2) 2.748(2) 175 yes O8 H8A O2 3_575 .87(2) 1.86(3) 2.726(2) 177 yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168307746