#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2205128.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_2205128 loop_ _publ_author_name 'Yang, Qian' 'Gao, Shan' 'Huo, Li-Hua' _publ_section_title ; Hexaaquamagnesium(II) benzene-1,4-dioxyacetate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m277 _journal_page_last m278 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac '[Mg (H2 O1)6] (C10 H8 O6)' _chemical_formula_moiety 'H12 O6 Mg 2+, C10 H8 O6 2-' _chemical_formula_sum 'C10 H20 Mg O12' _chemical_formula_weight 356.57 _chemical_name_common ; Hexaaquamagnesium(II) benzene-1,4-dioxyacetate ; _chemical_name_systematic ; Hexaaquamagnesium(II) p-phenylenebis(oxyacetate) ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 102.11(3) _cell_angle_beta 95.59(3) _cell_angle_gamma 106.68(3) _cell_formula_units_Z 1 _cell_length_a 5.5677(11) _cell_length_b 6.3662(13) _cell_length_c 11.620(2) _cell_measurement_reflns_used 3689 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.47 _cell_measurement_theta_min 3.45 _cell_volume 380.26(16) _computing_cell_refinement RAPID-AUTO _computing_data_collection 'RAPID-AUTO (Rigaku, 1998)' _computing_data_reduction 'CrystalStructure (Rigaku/MSC, 2002)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 296(2) _diffrn_detector_area_resol_mean 10 _diffrn_measured_fraction_theta_full 0.975 _diffrn_measured_fraction_theta_max 0.975 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0272 _diffrn_reflns_av_sigmaI/netI 0.0407 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 3747 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 3.45 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.179 _exptl_absorpt_correction_T_max 0.968 _exptl_absorpt_correction_T_min 0.947 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(ABSCOR; Higashi, 1995)' _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.557 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 188 _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.486 _refine_diff_density_min -0.299 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 124 _refine_ls_number_reflns 1710 _refine_ls_number_restraints 9 _refine_ls_restrained_S_all 1.018 _refine_ls_R_factor_all 0.0529 _refine_ls_R_factor_gt 0.0458 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.1773P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1204 _refine_ls_wR_factor_ref 0.1220 _reflns_number_gt 1321 _reflns_number_total 1710 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file ng6081.cif _[local]_cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' 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_database_code 2205128 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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_type_symbol Mg1 0.5000 0.5000 0.5000 0.0238(2) Uani d S 1 Mg O1 0.2118(3) 0.5640(3) 0.20508(14) 0.0406(4) Uani d . 1 O O2 0.1323(3) 0.8429(3) 0.32875(13) 0.0324(4) Uani d . 1 O O3 -0.1693(3) 0.9040(3) 0.16086(13) 0.0359(4) Uani d . 1 O O1W 0.3654(3) 0.3596(3) 0.63313(15) 0.0415(4) Uani d D 1 O O2W 0.3078(3) 0.7349(3) 0.52992(14) 0.0364(4) Uani d D 1 O O3W 0.1747(3) 0.2879(3) 0.37269(13) 0.0327(4) Uani d D 1 O C1 0.1087(3) 0.7127(3) 0.22690(18) 0.0254(4) Uani d . 1 C C2 -0.0627(4) 0.7318(3) 0.12087(17) 0.0269(4) Uani d . 1 C C3 -0.3339(4) 0.9452(3) 0.07751(17) 0.0258(4) Uani d . 1 C C4 -0.4347(4) 1.1132(4) 0.12022(18) 0.0297(4) Uani d . 1 C C5 -0.3983(4) 0.8299(4) -0.04327(18) 0.0284(4) Uani d . 1 C H1W1 0.225(3) 0.262(4) 0.635(3) 0.062 Uiso d D 1 H H1W2 0.480(4) 0.357(5) 0.686(2) 0.062 Uiso d D 1 H H2W1 0.181(4) 0.714(5) 0.567(2) 0.055 Uiso d D 1 H H2W2 0.270(5) 0.788(5) 0.4705(17) 0.055 Uiso d D 1 H H3W1 0.160(5) 0.341(4) 0.3126(16) 0.049 Uiso d D 1 H H3W2 0.149(5) 0.1465(18) 0.351(2) 0.049 Uiso d D 1 H H2A 0.0359 0.7676 0.0592 0.032 Uiso calc R 1 H H2B -0.1967 0.5889 0.0874 0.032 Uiso calc R 1 H H4 -0.3920 1.1896 0.2006 0.036 Uiso calc R 1 H H5 -0.3304 0.7158 -0.0724 0.034 Uiso calc R 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 Mg1 0.0243(4) 0.0283(5) 0.0215(5) 0.0116(4) 0.0021(3) 0.0082(4) O1 0.0523(9) 0.0456(10) 0.0341(8) 0.0344(8) -0.0004(7) 0.0084(7) O2 0.0381(8) 0.0381(9) 0.0253(7) 0.0207(7) -0.0007(6) 0.0081(6) O3 0.0465(9) 0.0428(9) 0.0246(7) 0.0311(7) -0.0060(6) 0.0035(6) O1W 0.0283(8) 0.0647(12) 0.0379(9) 0.0121(8) 0.0051(7) 0.0301(8) O2W 0.0435(9) 0.0444(10) 0.0322(8) 0.0272(8) 0.0076(7) 0.0132(7) O3W 0.0376(8) 0.0298(8) 0.0291(8) 0.0108(7) -0.0010(6) 0.0065(6) C1 0.0253(9) 0.0276(10) 0.0266(10) 0.0106(8) 0.0023(7) 0.0113(8) C2 0.0311(10) 0.0279(10) 0.0246(9) 0.0150(8) -0.0005(8) 0.0069(8) C3 0.0277(9) 0.0290(10) 0.0231(9) 0.0132(8) -0.0017(7) 0.0085(8) C4 0.0374(10) 0.0330(11) 0.0197(9) 0.0178(9) -0.0025(8) 0.0025(8) C5 0.0334(10) 0.0287(10) 0.0264(10) 0.0184(8) 0.0006(8) 0.0037(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.0486 0.0363 '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 Mg1 O1w . 2_666 180 yes O1w Mg1 O2w . . 92.50(7) yes O1w Mg1 O3w . . 92.03(7) yes O1w Mg1 O2w 2_666 . 87.50(7) yes O1w Mg1 O3w 2_666 . 87.97(7) yes O2w Mg1 O2w 2_666 . 180 yes O2w Mg1 O3w 2_666 . 93.09(7) yes O2w Mg1 O3w . . 86.91(7) yes O3w Mg1 O3w 2_666 . 180 yes Mg1 O1W H1W1 . . 131.6(19) no Mg1 O1W H1W2 . . 114.4(19) no Mg1 O2W H2W1 . . 121.2(19) no Mg1 O2W H2W2 . . 117.1(18) no Mg1 O3W H3W1 . . 110.9(18) no Mg1 O3W H3W2 . . 120.1(18) no O1 C1 O2 . . 124.82(18) no O1 C1 C2 . . 115.75(18) no O2 C1 C2 . . 119.41(17) no O3 C2 C1 . . 108.70(16) no O3 C2 H2A . . 110.0 no O3 C2 H2B . . 110.0 no O3 C3 C5 . . 124.55(18) no O1W Mg1 O2W . 2_666 87.50(7) no O1W Mg1 O2W 2_666 2_666 92.50(7) no O1W Mg1 O3W . 2_666 87.97(7) no O1W Mg1 O3W 2_666 2_666 92.03(7) no O2W Mg1 O3W 2_666 2_666 86.91(7) no O2W Mg1 O3W . 2_666 93.09(7) no C1 C2 H2A . . 110.0 no C1 C2 H2B . . 110.0 no C3 O3 C2 . . 117.38(15) no C3 C4 C5 . 2_475 120.27(18) no C3 C4 H4 . . 119.9 no C3 C5 C4 . 2_475 119.84(18) no C3 C5 H5 . . 120.1 no C4 C3 O3 . . 115.55(17) no C4 C3 C5 . . 119.89(17) no C4 C5 H5 2_475 . 120.1 no C5 C4 H4 2_475 . 119.9 no H1W1 O1W H1W2 . . 109.8(16) no H2W1 O2W H2W2 . . 108(3) no H3W1 O3W H3W2 . . 110.6(15) no H2A C2 H2B . . 108.3 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 Mg1 O1w . 2.0433(16) yes Mg1 O2w . 2.0677(16) yes Mg1 O3w . 2.1281(18) yes O1 C1 . 1.237(2) yes O2 C1 . 1.265(3) yes Mg1 O1W 2_666 2.0433(16) no Mg1 O2W 2_666 2.0677(16) no Mg1 O3W 2_666 2.1281(18) no O3 C2 . 1.408(2) no O3 C3 . 1.385(2) no O1W H1W1 . 0.85(2) no O1W H1W2 . 0.84(2) no O2W H2W1 . 0.86(2) no O2W H2W2 . 0.86(2) no O3W H3W1 . 0.84(2) no O3W H3W2 . 0.85(2) no C1 C2 . 1.531(3) no C2 H2A . 0.9700 no C2 H2B . 0.9700 no C3 C4 . 1.372(3) no C3 C5 . 1.398(3) no C4 C5 2_475 1.401(3) no C4 H4 . 0.9300 no C5 C4 2_475 1.401(3) no C5 H5 . 0.9300 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 O1w H1w1 O2 2_566 0.85(2) 2.03(2) 2.823(2) 155(3) yes O1w H1w2 O1 2_666 0.84(2) 1.90(2) 2.722(2) 163(3) yes O2w H2w1 O3w 2_566 0.86(2) 2.16(2) 2.993(2) 164(2) yes O2w H2w2 O2 . 0.86(2) 1.89(2) 2.740(2) 168(3) yes O3w H3w1 O1 . 0.84(2) 2.06(2) 2.869(2) 161(2) yes O3w H3w2 O2 1_545 0.85(2) 1.87(2) 2.707(2) 170(2) yes O3w H3w2 O3 1_545 0.85(2) 2.58(2) 3.094(3) 120(2) 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_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O1 C1 C2 O3 . 178.66(17) no O2 C1 C2 O3 . -0.1(3) no O3 C3 C4 C5 2_475 179.43(19) no O3 C3 C5 C4 2_475 -179.39(19) no C2 O3 C3 C4 . 179.61(18) no C2 O3 C3 C5 . -0.9(3) no C3 O3 C2 C1 . -179.20(16) no C4 O3 C2 C1 . -179.1(15) no C4 C3 C5 C4 2_475 0.1(3) no C5 C3 C4 C5 2_475 -0.1(3) no