#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176760 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/05/2010580.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_2010580 loop_ _publ_author_name 'Arranz Mascar\'os, P.' 'Cobo Domingo, Justo' 'Godino Salido, M.' 'Guti\'errez Valero, M. D.' 'L\'opez Garz\'on, R.' 'Low, John Nicolson' _publ_section_title ;Hexaaquamagnesium(II) bis[N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinate] dihydrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e4 _journal_page_last e5 _journal_paper_doi 10.1107/S0108270199016145 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac '[Mg (H2 O)6] (C7 H8 N5 O4)2, 2H2 O1' _chemical_formula_moiety '2(C7 H8 N5 O4), H12 Mg O6, 2(H2 O)' _chemical_formula_sum 'C14 H32 Mg N10 O16' _chemical_formula_weight 620.81 _chemical_name_systematic ; Hexaaquomagnesium(II) di[N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxo- pyrimidin-2-yl)glycinate] dihydrate ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.661(3) _cell_angle_beta 73.172(3) _cell_angle_gamma 81.79(3) _cell_formula_units_Z 1 _cell_length_a 7.3152(3) _cell_length_b 7.5917(4) _cell_length_c 12.3024(6) _cell_measurement_reflns_used 2947 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 27.50 _cell_measurement_theta_min 1.73 _cell_volume 647.15(7) _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997)' _computing_data_collection 'KappaCCD server software (Nonius, 1997)' _computing_data_reduction 'DENZO (Otwinowski & Minor, 1997)' _computing_publication_material 'SHELXL-97 and WordPerfect macro PRPKAPPA (Ferguson, 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997b)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997a)' _diffrn_ambient_temperature 150.00(10) _diffrn_measured_fraction_theta_full .994 _diffrn_measured_fraction_theta_max .994 _diffrn_measurement_device_type Kappa-CCD _diffrn_measurement_method '\f scans and \w scans with \k offsets' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .034 _diffrn_reflns_av_sigmaI/netI .0438 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 8396 _diffrn_reflns_theta_full 27.50 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_min 1.73 _diffrn_standards_decay_% negligible _exptl_absorpt_coefficient_mu .164 _exptl_absorpt_correction_T_max .960 _exptl_absorpt_correction_T_min .960 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SORTAV (Blessing, 1995, 1997)' _exptl_crystal_colour pink _exptl_crystal_density_diffrn 1.593 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 326 _exptl_crystal_size_max .25 _exptl_crystal_size_mid .25 _exptl_crystal_size_min .25 _refine_diff_density_max .349 _refine_diff_density_min -.280 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 212 _refine_ls_number_reflns 2947 _refine_ls_number_restraints 8 _refine_ls_restrained_S_all 1.060 _refine_ls_R_factor_all .0498 _refine_ls_R_factor_gt .0384 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.0773P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1099 _reflns_number_gt 2428 _reflns_number_total 2947 _reflns_threshold_expression I>2\s(I) _cod_data_source_file qb0158.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_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 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.0773P] 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^)+(0.0622P)^2^+0.0773P] where P = (Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 647.15(5) _cod_database_code 2010580 _cod_database_fobs_code 2010580 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_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Mg1 .5000 .5000 .0000 .01627(17) Uani d S 1 . . Mg N1 .78085(16) .11420(16) -.62695(10) .0188(3) Uani d . 1 . . N C2 .67248(19) .08331(18) -.69121(11) .0168(3) Uani d . 1 . . C N2 .75512(16) -.00192(16) -.78824(10) .0191(3) Uani d . 1 . . N C21 .96153(19) -.05176(19) -.83161(12) .0198(3) Uani d . 1 . . C C22 1.06469(19) .09140(18) -.90801(11) .0180(3) Uani d . 1 . . C O21 1.23336(13) .03862(13) -.96815(8) .0217(2) Uani d . 1 . . O O22 .98289(14) .24691(13) -.90725(9) .0236(2) Uani d . 1 . . O N3 .47488(16) .13152(15) -.66389(9) .0173(3) Uani d . 1 . . N C3 .3669(2) .0914(2) -.74119(12) .0223(3) Uani d . 1 . . C C4 .37696(19) .22715(18) -.56642(11) .0174(3) Uani d . 1 . . C O4 .20384(13) .27875(14) -.54719(8) .0235(2) Uani d . 1 . . O C5 .49109(18) .25797(18) -.49232(11) .0170(3) Uani d . 1 . . C N5 .39075(17) .34517(16) -.39674(9) .0207(3) Uani d . 1 . . N O5 .48429(15) .37789(15) -.32857(8) .0264(3) Uani d . 1 . . O C6 .69615(19) .19867(18) -.52866(11) .0173(3) Uani d . 1 . . C N6 .80611(17) .22707(18) -.46561(10) .0233(3) Uani d . 1 . . N O1W .48312(14) .75553(13) .04960(9) .0209(2) Uani d D 1 . . O O2W .38321(14) .58082(14) -.13439(8) .0207(2) Uani d D 1 . . O O3W .22033(14) .49424(14) .09946(8) .0216(2) Uani d D 1 . . O O4W .04467(15) .55360(15) .32194(9) .0277(3) Uani d D 1 . . O H2 .6810 -.0293 -.8280 .023 Uiso calc R 1 . . H H21A .9865 -.1626 -.8752 .024 Uiso calc R 1 . . H H21B 1.0163 -.0772 -.7667 .024 Uiso calc R 1 . . H H3A .4057 .1605 -.8120 .033 Uiso calc R 1 . . H H3B .2286 .1228 -.7053 .033 Uiso calc R 1 . . H H3C .3944 -.0359 -.7579 .033 Uiso calc R 1 . . H H6A .9308 .1911 -.4884 .028 Uiso calc R 1 . . H H6B .7551 .2821 -.4006 .028 Uiso calc R 1 . . H H1W1 .3901(17) .8291(18) .0481(14) .025 Uiso d D 1 . . H H2W1 .5794(16) .807(2) .0271(14) .025 Uiso d D 1 . . H H1W2 .2740(12) .636(2) -.1242(14) .025 Uiso d D 1 . . H H2W2 .403(2) .5187(19) -.1901(10) .025 Uiso d D 1 . . H H1W3 .176(2) .518(2) .1669(6) .026 Uiso d D 1 . . H H2W3 .152(2) .4240(18) .0882(15) .026 Uiso d D 1 . . H H1W4 .079(3) .4754(19) .3635(13) .033 Uiso d D 1 . . H H2W4 -.0682(11) .594(2) .3509(15) .033 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 Mg1 .0169(3) .0143(3) .0163(3) -.0011(2) -.0030(2) -.0006(2) N1 .0168(5) .0218(6) .0175(6) -.0029(5) -.0044(5) -.0010(5) C2 .0183(7) .0149(6) .0172(6) -.0046(5) -.0048(5) .0027(5) N2 .0178(6) .0231(6) .0168(6) -.0031(5) -.0047(5) -.0032(5) C21 .0189(7) .0182(7) .0204(7) .0004(5) -.0033(5) -.0025(5) C22 .0179(6) .0186(7) .0193(6) -.0007(6) -.0080(5) -.0051(5) O21 .0166(5) .0210(5) .0262(5) -.0023(4) -.0038(4) -.0020(4) O22 .0191(5) .0176(5) .0328(6) .0005(4) -.0063(4) -.0024(4) N3 .0163(6) .0203(6) .0161(6) -.0042(5) -.0050(5) -.0003(5) C3 .0212(7) .0287(8) .0201(7) -.0055(6) -.0092(6) -.0016(6) C4 .0165(6) .0172(7) .0170(6) -.0040(5) -.0022(5) .0029(5) O4 .0148(5) .0310(6) .0233(5) -.0006(4) -.0042(4) -.0022(4) C5 .0165(6) .0166(7) .0168(6) -.0037(5) -.0024(5) .0006(5) N5 .0219(6) .0221(6) .0176(6) -.0033(5) -.0048(5) -.0009(5) O5 .0265(5) .0340(6) .0199(5) -.0031(5) -.0073(4) -.0077(4) C6 .0173(6) .0178(7) .0167(6) -.0047(5) -.0041(5) .0021(5) N6 .0163(6) .0331(7) .0207(6) -.0037(5) -.0043(5) -.0052(5) O1W .0178(5) .0161(5) .0271(5) -.0009(4) -.0040(4) -.0016(4) O2W .0202(5) .0221(5) .0183(5) .0034(4) -.0057(4) -.0031(4) O3W .0196(5) .0251(6) .0185(5) -.0060(4) -.0005(4) -.0046(4) O4W .0245(5) .0334(6) .0205(5) .0015(5) -.0015(4) -.0017(4) 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' Mg Mg .0486 .0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 '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 O1W Mg1 O1W . 2_665 180.0 no O1W Mg1 O3W . . 88.91(5) no O1W Mg1 O3W 2_665 . 91.09(5) no O1W Mg1 O3W . 2_665 91.09(5) no O1W Mg1 O3W 2_665 2_665 88.91(5) no O3W Mg1 O3W . 2_665 180.0 no O1W Mg1 O2W . 2_665 87.09(4) no O1W Mg1 O2W 2_665 2_665 92.91(4) no O3W Mg1 O2W . 2_665 93.30(4) no O3W Mg1 O2W 2_665 2_665 86.70(4) no O1W Mg1 O2W . . 92.91(4) no O1W Mg1 O2W 2_665 . 87.09(4) no O3W Mg1 O2W . . 86.70(4) no O3W Mg1 O2W 2_665 . 93.30(4) no O2W Mg1 O2W 2_665 . 180.0 no C2 N1 C6 . . 118.60(12) no N1 C2 N2 . . 118.96(12) no N1 C2 N3 . . 124.39(12) no N2 C2 N3 . . 116.65(12) no C2 N2 C21 . . 123.12(12) no N2 C21 C22 . . 113.46(11) no O22 C22 O21 . . 124.75(14) no O22 C22 C21 . . 120.23(12) no O21 C22 C21 . . 115.02(12) no C2 N3 C4 . . 120.76(12) no C2 N3 C3 . . 120.32(11) no C4 N3 C3 . . 118.82(11) no O4 C4 N3 . . 119.95(13) no O4 C4 C5 . . 124.08(12) no N3 C4 C5 . . 115.97(11) no N5 C5 C6 . . 127.21(13) no N5 C5 C4 . . 114.51(11) no C6 C5 C4 . . 118.25(12) no O5 N5 C5 . . 117.33(11) no N6 C6 N1 . . 117.69(12) no N6 C6 C5 . . 120.47(12) no N1 C6 C5 . . 121.84(12) 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 . 2.0437(10) no Mg1 O1W 2_665 2.0437(10) no Mg1 O3W . 2.0626(10) no Mg1 O3W 2_665 2.0626(10) no Mg1 O2W 2_665 2.0952(10) no Mg1 O2W . 2.0952(10) no N1 C2 . 1.3213(18) no N1 C6 . 1.3418(18) no C2 N2 . 1.3302(18) no C2 N3 . 1.3850(17) no N2 C21 . 1.4497(17) no C21 C22 . 1.529(2) no C22 O22 . 1.2442(17) no C22 O21 . 1.2630(16) no N3 C4 . 1.3905(18) no N3 C3 . 1.4694(18) no C4 O4 . 1.2283(16) no C4 C5 . 1.4506(19) no C5 N5 . 1.3461(18) no C5 C6 . 1.4474(18) no N5 O5 . 1.2799(16) no C6 N6 . 1.3135(18) 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 N2 H2 O21 2_753 .88 2.41 3.003(2) 125 n N6 H6A O4 1_655 .88 2.11 2.866(2) 144 n N6 H6B O5 . .88 1.97 2.618(2) 130 n N6 H6B O4W 2_665 .88 2.47 3.011(4) 120 n O1W H11W O21 1_466 .82 1.86 2.65690(10) 163 n O2W H12W O22 2_664 .82 1.90 2.7256(2) 177 n O3W H13W O4W . .82 1.89 2.69950(10) 171 n O4W H14W O4 1_556 .82 2.07 2.8812(2) 172 n O1W H21W O21 2_764 .82 1.89 2.69950(10) 169 n O2W H22W O5 . .82 1.96 2.77640(10) 172 n O3W H23W O22 1_456 .82 1.94 2.7535(2) 168 n O4W H24W O4 2_565 .82 2.52 3.0721(2) 126 n O4W H24W N5 2_565 .82 2.25 3.0447(2) 164 n 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 _geom_torsion_publ_flag C6 N1 C2 N2 -179.34(12) no C6 N1 C2 N3 -.4(2) no N1 C2 N2 C21 -4.7(2) no N3 C2 N2 C21 176.30(12) no C2 N2 C21 C22 -89.68(16) no N2 C21 C22 O22 16.58(18) no N2 C21 C22 O21 -163.98(11) no N1 C2 N3 C4 3.5(2) no N2 C2 N3 C4 -177.47(11) no N1 C2 N3 C3 179.93(12) no N2 C2 N3 C3 -1.08(19) no C2 N3 C4 O4 175.32(12) no C3 N3 C4 O4 -1.11(19) no C2 N3 C4 C5 -5.18(18) no C3 N3 C4 C5 178.38(12) no O4 C4 C5 N5 1.8(2) no N3 C4 C5 N5 -177.69(12) no O4 C4 C5 C6 -176.46(13) no N3 C4 C5 C6 4.07(18) no C6 C5 N5 O5 -1.2(2) no C4 C5 N5 O5 -179.27(11) no C2 N1 C6 N6 179.55(12) no C2 N1 C6 C5 -.7(2) no N5 C5 C6 N6 .5(2) no C4 C5 C6 N6 178.51(12) no N5 C5 C6 N1 -179.23(13) no C4 C5 C6 N1 -1.2(2) no