#------------------------------------------------------------------------------ #$Date: 2010-04-15 14:05:12 +0100 (Thu, 15 Apr 2010) $ #$Revision: 1098 $ #$URL: svn://www.crystallography.net/cod/cif/8/8101576.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_8101576 _journal_name_full 'Zeitschrift fur Kristallographie - NCS' _journal_year 1999 _publ_section_title ; The crystal structure of hexaaquamagnesium bis(p-nitrophenolate) diahydrate, [Mg(H2O)6(O2NC6H4O)2] . 2H2O ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _[local]_cod_cif_authors_sg_H-M 'P 21/a' loop_ _publ_author_name 'Muthuraman, Meiyappan' ' Bordet, Pierre ' ' Le Fur, Yvette ' _chemical_formula_sum 'C12 H24 Mg N2 O14' _[local]_cod_chemical_formula_sum_orig 'C12 H24 N2 Mg O14 ' _chemical_formula_moiety 'Mg(O2 N C6 H4 O)2 (O H2)8' _chemical_formula_structural '[Mg (O2 N C6 H4 O)2 (O H2)8]' _cell_length_a 11.8330(10) _cell_length_b 6.6810(10) _cell_length_c 12.3960(10) _cell_angle_alpha 90 _cell_angle_beta 93.682(10) _cell_angle_gamma 90 _cell_volume 978.0(2) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y, -z' ' -x, -y, -z' '1/2+x,1/2-y, +z' _exptl_crystal_density_diffrn 1.510 _chemical_formula_weight 444.63 _diffrn_ambient_temperature 296.2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Mg(1) 0.0000 0.0000 0.0000 0.02286(12) 0.500 S Uani d ? O(1) 0.70788(9) 0.0815(1) 0.66544(7) 0.0674(3) 1.000 . Uani d ? O(2) 0.88724(8) 0.0778(1) 0.64101(7) 0.0657(3) 1.000 . Uani d ? O(3) 0.68506(6) 0.04727(11) 0.16448(5) 0.0336(2) 1.000 . Uani d ? O(4) 0.07584(6) -0.16643(11) 0.13019(5) 0.0342(2) 1.000 . Uani d ? O(5) -0.15945(5) -0.09033(10) 0.04484(5) 0.0281(2) 1.000 . Uani d ? O(6) 0.00192(5) 0.24598(11) 0.09487(5) 0.0337(2) 1.000 . Uani d ? O(7) 0.67206(6) 0.00832(11) 0.88330(6) 0.0346(2) 1.000 . Uani d ? N(1) 0.78678(9) 0.0810(1) 0.60561(7) 0.0481(3) 1.000 . Uani d ? C(1) 0.76112(9) 0.0823(2) 0.49068(8) 0.0356(3) 1.000 . Uani d ? C(2) 0.64876(10) 0.0828(2) 0.45154(9) 0.0412(3) 1.000 . Uani d ? C(3) 0.62332(9) 0.0740(2) 0.34221(9) 0.0382(3) 1.000 . Uani d ? C(4) 0.70885(8) 0.0638(1) 0.26881(8) 0.0280(3) 1.000 . Uani d ? C(5) 0.82213(9) 0.0707(2) 0.31216(9) 0.0371(3) 1.000 . Uani d ? C(6) 0.84715(9) 0.0788(2) 0.42125(9) 0.0397(3) 1.000 . Uani d ? H(1) 0.5918(10) 0.087(2) 0.4984(10) 0.051 1.000 . Uiso d ? H(2) 0.5495(11) 0.063(2) 0.3147(10) 0.051 1.000 . Uiso d ? H(3) 0.8759(10) 0.070(2) 0.2639(10) 0.051 1.000 . Uiso d ? H(4) 0.9248(10) 0.079(2) 0.4474(9) 0.051 1.000 . Uiso d ? H(5) 0.0858(9) -0.118(2) 0.1949(9) 0.051 1.000 . Uiso d ? H(6) 0.1001(9) -0.288(2) 0.1332(9) 0.051 1.000 . Uiso d ? H(7) -0.2107(10) -0.029(2) 0.0933(10) 0.051 1.000 . Uiso d ? H(8) -0.1606(10) -0.208(2) 0.0625(9) 0.051 1.000 . Uiso d ? H(9) -0.0478(10) 0.326(2) 0.0992(9) 0.051 1.000 . Uiso d ? H(10) 0.0634(10) 0.301(2) 0.1162(9) 0.051 1.000 . Uiso d ? H(11) 0.7326(10) -0.035(2) 0.9232(10) 0.051 1.000 . Uiso d ? H(12) 0.6933(10) 0.015(2) 0.8203(10) 0.051 1.000 . Uiso d ? 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 Mg(1) 0.0194(2) 0.0269(3) 0.0222(2) -0.0001(2) 0.0002(2) -0.0025(2) O(1) 0.1005(7) 0.0720(7) 0.0302(5) 0.0027(5) 0.0093(5) 0.0012(4) O(2) 0.0870(6) 0.0687(6) 0.0378(5) 0.0119(5) -0.0245(5) -0.0065(4) O(3) 0.0297(4) 0.0457(4) 0.0250(4) 0.0063(3) -0.0008(3) -0.0006(3) O(4) 0.0379(4) 0.0369(5) 0.0267(4) 0.0053(3) -0.0052(3) 0.0015(3) O(5) 0.0253(3) 0.0299(4) 0.0296(4) -0.0003(3) 0.0057(3) 0.0007(3) O(6) 0.0243(3) 0.0360(4) 0.0406(4) -0.0002(3) -0.0003(3) -0.0137(3) O(7) 0.0264(4) 0.0456(5) 0.0317(4) -0.0025(3) 0.0009(3) 0.0030(3) N(1) 0.0859(7) 0.0277(6) 0.0298(6) 0.0046(5) -0.0031(5) -0.0014(4) C(1) 0.0555(7) 0.0233(6) 0.0271(6) 0.0008(5) -0.0055(5) -0.0001(4) C(2) 0.0537(7) 0.0394(7) 0.0317(7) 0.0006(5) 0.0121(5) -0.0003(5) C(3) 0.0324(6) 0.0471(7) 0.0351(6) 0.0020(5) 0.0018(5) 0.0008(5) C(4) 0.0330(5) 0.0238(6) 0.0268(6) 0.0026(4) -0.0008(4) 0.0011(4) C(5) 0.0313(6) 0.0465(7) 0.0334(6) 0.0030(5) 0.0013(4) -0.0004(5) C(6) 0.0401(6) 0.0410(7) 0.0365(7) 0.0032(5) -0.0087(5) -0.0006(5) _refine_ls_R_factor_obs 0.0290 _refine_ls_wR_factor_obs 0.0440 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag MG1 O4 2.1119(11) . . ? MG1 O4 2.1119(11) . . ? MG1 O5 2.0899(10) . . ? MG1 O5 2.0899(10) . . ? MG1 O6 2.0201(11) . . ? MG1 O6 2.0201(11) . . ? O1 O2 2.163(2) . . ? O1 N1 1.229(2) . . ? O2 N1 1.241(2) . . ? O3 C4 1.310(2) . . ? O4 H5 0.87(2) . . no O4 H6 0.86(2) . . no O5 H7 0.97(2) . . no O5 H8 0.81(2) . . no O6 H9 0.80(2) . . no O6 H10 0.84(2) . . no O7 H11 0.89(2) . . no O7 H12 0.84(2) . . no N1 C1 1.437(2) . . ? C1 C2 1.386(3) . . ? C1 C6 1.375(2) . . ? C2 C3 1.370(2) . . ? C2 H1 0.92(2) . . no C3 C4 1.405(2) . . ? C3 H2 0.92(2) . . no C4 C5 1.413(2) . . ? C5 C6 1.367(2) . . ? C5 H3 0.90(2) . . no C6 H4 0.95(2) . . no loop_ _geom_bond_atom_site_label_D _geom_bond_atom_site_label_H _geom_bond_atom_site_label_A _geom_bond_distance_DH _geom_contact_distance_HA _geom_contact_distance_DA _geom_angle_DHA _geom_contact_site_symmetry_A 'O4' 'H5' 'O2' '0.87(2)' '2.06(2)' '2.903(2)' '165.5(16)' '3_656' 'O4' 'H6' 'O3' '0.86(2)' '2.03(2)' '2.873(2)' '166.7(16)' '4_445' 'O5' 'H7' 'O3' '0.97(2)' '1.64(2)' '2.604(1)' '169.5(16)' '1_455' 'O5' 'H8' 'O7' '0.81(2)' '2.02(2)' '2.832(2)' '175.1(17)' '2_546' 'O6' 'H9' 'O7' '0.80(2)' '1.93(2)' '2.730(2)' '176.2(18)' '2_556' 'O6' 'H10' 'O3' '0.84(2)' '1.83(2)' '2.666(1)' '172.1(18)' '4_455' 'O7' 'H11' 'O5' '0.89(2)' '1.95(2)' '2.812(2)' '162.5(18)' '1_656' 'O7' 'H12' 'O1' '0.84(2)' '1.99(2)' '2.803(2)' '164.3(18)' '.' _cod_database_code 8101576