#------------------------------------------------------------------------------ #$Date: 2025-08-18 13:40:47 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301773 $ #$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101133.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_1101133 loop_ _publ_author_name 'Juan M. Salas' 'Miguel Quir\'os' 'M. Angustias Romero' 'M. Purificaci\'on S\'anchez' 'Miguel A. Salas' 'Rosario Vilaplana' _publ_section_title ; Metal complexes of theophylline-7-acetic acid. Crystal structure of a nickel(II) compound containing non-coordinated theophylline-7-acetate ion ; _journal_name_full Polyhedron _journal_page_first 611 _journal_page_last 616 _journal_paper_doi 10.1016/0277-5387(94)00279-N _journal_volume 14 _journal_year 1995 _chemical_formula_sum 'C18 H38 N8 Ni O18' _chemical_formula_weight 713.23 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _cell_angle_alpha 105.37(1) _cell_angle_beta 95.31(2) _cell_angle_gamma 115.17(1) _cell_formula_units_Z 1 _cell_length_a 8.148(3) _cell_length_b 9.104(2) _cell_length_c 11.854(3) _cell_measurement_temperature 293 _cell_volume 745.8(4) _diffrn_ambient_temperature 293 _exptl_crystal_density_diffrn 1.59 _refine_ls_R_factor_obs 0.045 _refine_ls_wR_factor_obs 0.042 _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-14 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. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_formula_sum 'C18 H38 N8 Ni O18 ' _cod_database_code 1101133 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-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 0.0231(2) 0.0186(2) 0.0278(2) 0.0080(2) 0.0039(2) 0.0070(2) N1 0.033(1) 0.034(1) 0.0269(9) 0.0170(8) 0.0012(8) 0.0079(8) C1 0.053(2) 0.050(2) 0.032(1) 0.027(1) -0.006(1) 0.009(1) C2 0.031(1) 0.031(1) 0.031(1) 0.014(1) 0.0044(9) 0.0072(9) O2 0.050(1) 0.0319(9) 0.0331(9) 0.0173(8) -0.0044(8) -0.0007(7) N3 0.038(1) 0.0268(9) 0.031(1) 0.0170(8) 0.0008(8) 0.0057(8) C3 0.067(2) 0.029(1) 0.044(1) 0.023(1) -0.003(1) 0.009(1) C4 0.026(1) 0.029(1) 0.028(1) 0.0137(9) 0.0030(8) 0.0051(9) C5 0.027(1) 0.025(1) 0.029(1) 0.0132(9) 0.0052(8) 0.0046(8) C6 0.029(1) 0.032(1) 0.032(1) 0.0160(9) 0.0075(9) 0.0102(9) O6 0.053(1) 0.0376(9) 0.043(1) 0.0260(8) 0.0052(8) 0.0156(8) N7 0.029(1) 0.0278(9) 0.033(1) 0.0145(8) 0.0007(8) 0.0024(8) C8 0.039(1) 0.037(1) 0.035(1) 0.021(1) -0.005(1) 0.002(1) N9 0.040(1) 0.034(1) 0.032(1) 0.0220(9) -0.0032(8) 0.0044(8) C10 0.027(1) 0.024(1) 0.039(1) 0.0085(9) 0.0057(9) 0.0028(9) C11 0.029(1) 0.024(1) 0.026(1) 0.0116(9) 0.0032(9) 0.0077(8) O11 0.0319(9) 0.0270(8) 0.054(1) 0.0090(7) 0.0162(8) 0.0148(7) O12 0.0367(9) 0.0243(8) 0.050(1) 0.0149(7) 0.0113(8) 0.0085(7) O1W 0.044(1) 0.0294(8) 0.0347(9) 0.0145(8) 0.0144(7) 0.0098(7) O2W 0.0266(8) 0.0275(8) 0.050(1) 0.0079(7) -0.0032(7) 0.0149(7) O3W 0.0364(9) 0.0265(8) 0.0408(9) 0.0168(7) 0.0114(7) 0.0131(7) O4W 0.096(2) 0.041(1) 0.049(1) 0.035(1) -0.018(1) -0.0008(9) O5W 0.066(1) 0.074(1) 0.047(1) 0.049(1) 0.004(1) -0.003(1) 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 Ni 0.50000 0.50000 0.50000 0.0242(2) Uani N1 0.7319(3) 0.4183(2) -0.0226(2) 0.0318(8) Uani C1 0.6115(4) 0.3860(4) -0.1362(2) 0.046(1) Uani H11 0.6391(4) 0.4995(4) -0.1363(2) 0.076(3) Uiso H12 0.4814(4) 0.3222(4) -0.1390(2) 0.076(3) Uiso H13 0.6407(4) 0.3277(4) -0.2053(2) 0.076(3) Uiso C2 0.7416(3) 0.2751(3) -0.0074(2) 0.0318(9) Uani O2 0.6619(2) 0.1337(2) -0.0880(1) 0.0428(8) Uani N3 0.8460(3) 0.2984(2) 0.0992(2) 0.0326(8) Uani C3 0.8577(4) 0.1508(3) 0.1195(2) 0.048(1) Uani H31 0.9271(4) 0.1846(3) 0.2000(2) 0.076(3) Uiso H32 0.9194(4) 0.1108(3) 0.0631(2) 0.076(3) Uiso H33 0.7343(4) 0.0598(3) 0.1080(2) 0.076(3) Uiso C4 0.9325(3) 0.4588(3) 0.1873(2) 0.0287(9) Uani C5 0.9206(3) 0.5974(3) 0.1701(2) 0.0279(9) Uani C6 0.8187(3) 0.5863(3) 0.0621(2) 0.0300(9) Uani O6 0.8037(2) 0.7059(2) 0.0399(2) 0.0424(8) Uani N7 1.0262(2) 0.7334(2) 0.2763(2) 0.0319(8) Uani C8 1.0898(3) 0.6676(3) 0.3481(2) 0.039(1) Uani H8 1.1656(3) 0.7345(3) 0.4284(2) 0.076(3) Uiso N9 1.0374(3) 0.5005(2) 0.2971(2) 0.0361(9) Uani C10 1.0508(3) 0.9086(3) 0.3099(2) 0.0335(9) Uani H101 1.1615(3) 0.9822(3) 0.3733(2) 0.076(3) Uiso H102 1.0651(3) 0.9454(3) 0.2410(2) 0.076(3) Uiso C11 0.8870(3) 0.9247(2) 0.3534(2) 0.0270(9) Uani O11 0.7465(2) 0.7919(2) 0.3471(2) 0.0389(7) Uani O12 0.9076(2) 1.0751(2) 0.3917(2) 0.0377(7) Uani O1W 0.6060(2) 0.4646(2) 0.3506(2) 0.0370(7) Uani H11W 0.548(4) 0.391(3) 0.282(2) 0.079(3) Uiso H12W 0.666(4) 0.554(3) 0.335(3) 0.079(3) Uiso O2W 0.7676(2) 0.6499(2) 0.6057(2) 0.0369(7) Uani H21W 0.864(4) 0.733(3) 0.596(3) 0.079(3) Uiso H22W 0.820(4) 0.596(4) 0.630(3) 0.079(3) Uiso O3W 0.4884(2) 0.7111(2) 0.4771(2) 0.0333(7) Uani H31W 0.487(5) 0.792(3) 0.532(2) 0.079(3) Uiso H32W 0.559(4) 0.755(4) 0.435(3) 0.079(3) Uiso O4W 0.4126(4) 0.2223(3) 0.1259(2) 0.067(1) Uani H41W 0.351(4) 0.115(2) 0.118(3) 0.079(3) Uiso H42W 0.328(4) 0.232(4) 0.081(3) 0.079(3) Uiso O5W 0.5413(3) 1.0459(3) 0.3475(2) 0.062(1) Uani H51W 0.649(3) 1.046(4) 0.360(3) 0.079(3) Uiso H52W 0.501(5) 1.011(4) 0.273(2) 0.079(3) Uiso loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ni O1W# 2.050(2) '####' yes Ni O2W# 2.060(2) '####' yes Ni O3W# 2.050(2) '####' yes N1 C1 1.470(3) . yes C1 H11 0.96000 . no C1 H12 0.96000 . no C1 H13 0.96000 . no N1 C2 1.396(4) . yes C2 O2 1.231(2) . yes C2 N3 1.368(3) . yes N3 C3 1.466(4) . yes C3 H31 0.96000 . no C3 H32 0.96000 . no C3 H33 0.96000 . no N3 C4 1.379(2) . yes C4 C5 1.371(4) . yes N1 C6 1.408(3) . yes C5 C6 1.415(3) . yes C6 O6 1.237(4) . yes C5 N7 1.387(2) . yes N7 C8 1.344(4) . yes C8 H8 0.96000 . no C4 N9 1.351(3) . yes C8 N9 1.332(3) . yes N7 C10 1.456(3) . yes C10 H101 0.96000 . no C10 H102 0.96000 . no C10 C11 1.524(4) . yes C11 O11 1.239(2) . yes C11 O12 1.253(3) . yes Ni O1W 2.050(2) . yes O1W H11W 0.84(2) . no O1W H12W 0.84(3) . no Ni O2W 2.060(2) . yes O2W H21W 0.87(3) . no O2W H22W 0.86(4) . no Ni O3W 2.050(2) . yes O3W H31W 0.85(3) . no O3W H32W 0.84(3) . no O4W H41W 0.86(2) . no O4W H42W 0.88(4) . no O5W H51W 0.88(3) . no O5W H52W 0.84(2) . no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168302208