#------------------------------------------------------------------------------ #$Date: 2022-10-03 15:40:12 +0100 (Mon, 03 Oct 2022) $ #$Revision: 278324 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/09/2100970.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_2100970 loop_ _publ_author_name 'Helliwell, M.' 'Gallois, B.' 'Kariuki, B. M.' 'Kaucic, V.' 'Helliwell, J. R.' _publ_section_title ; A two-wavelength crystallographic study of a new aluminophosphate containing nickel ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 420 _journal_page_last 428 _journal_paper_doi 10.1107/S0108768192011042 _journal_volume 49 _journal_year 1993 _chemical_formula_moiety 'C4 H19 Al3 N4 Ni O17 P4,H2 O' _chemical_formula_sum 'C4 H21 Al3 N4 Ni O18 P4' _chemical_formula_weight 676.77 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 101.30(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.03(2) _cell_length_b 15.67(2) _cell_length_c 14.14(2) _cell_volume 2180(5) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 1.391 _exptl_crystal_density_diffrn 2.062 _exptl_crystal_F_000 1376 _cod_data_source_file li0137.cif _cod_database_code 2100970 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ni(1) -.8826(2) .77210(10) .1344(2) P(1) -.5501(4) .7931(3) .1420(3) P(2) -.0019(4) .7858(3) .3396(3) P(3) -.2296(5) .9939(3) .4386(4) P(4) -.2738(5) .9840(3) .0736(4) Al(1) -.2755(5) .8783(3) .2576(4) Al(2) -.5036(5) .6239(3) .0367(4) Al(3) -.4984(6) .8850(3) -.0509(4) O(1) -.6780(10) .8023(7) .1811(7) O(2) -.9140(10) .8088(7) .2690(8) O(3) -.9140(10) .9040(7) .1047(9) O(4) -.4300(10) .8291(8) .2150(8) O(5) -.5160(10) .7009(7) .1235(8) O(6) -.5590(10) .8409(8) .0465(8) O(7) -.1540(10) .8031(7) .3058(7) O(8) -.3050(10) .9526(8) .3437(8) O(9) -.2190(10) .9240(8) .1590(10) O(10) -.4510(10) .6666(8) -.0649(8) O(11) -.3870(10) .5454(8) .0877(8) O(12) -.6650(10) .5804(7) .0073(8) O(13) -.3200(10) 1.0462(8) .4846(8) O(14) -.6100(10) .9632(8) -.1010(10) O(15) -.4880(10) .8106(7) -.1383(8) O(16) -.3360(10) .9279(8) -.0138(9) O(17) -.1560(10) 1.0349(8) .0520(10) O(18) -.536(2) .5826(9) .2840(10) N(1) -.866(2) .7490(10) -.0090(10) N(2) -1.0890(10) .7460(10) .0770(10) N(3) -.8240(10) .6500(10) .1850(10) N(4) -.7460(10) .4600(10) .1920(10) C(1) -.994(2) .7130(10) -.0660(10) C(2) -1.110(2) .7570(10) -.0260(10) C(3) -0.912(2) .5760(10) .1780(10) C(4) -.855(2) .4940(10) .2310(10) H(1) -.8458 .8016 -.0379 H(2) -.7935 .7100 -.0100 H(3) -1.1106 .6897 .0926 H(4) -1.1453 .7852 .1034 H(5) -.7523 .6338 .1535 H(6) -.7886 .6562 .2523 H(7) -.7111 .4104 .2263 H(8) -.7768 .4462 .1256 H(9) -.6749 .5016 .1967 H(10) -1.0008 .7259 -.1320 H(11) -.9957 .6536 -.0565 H(12) -1.1941 .7315 -.0556 H(13) -1.1121 .8160 -.0416 H(14) -.9909 .5920 .2015 H(15) -.9383 .5621 .1108 H(16) -.9255 .4529 .2249 H(17) -.8234 .5074 .2969 H(18) -.8924 .9398 .0554 H(19) -.9970 .9313 .1094 H(20) -.5400 .6200 .2500 H(21) -.4800 .5700 .3400 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ni(1) O(1) 2.090(10) Ni(1) O(2) 2.070(10) Ni(1) O(3) 2.120(10) Ni(1) N(1) 2.10(2) Ni(1) N(2) 2.11(2) Ni(1) N(3) 2.09(2) P(1) O(1) 1.500(10) P(1) O(4) 1.530(10) P(1) O(5) 1.520(10) P(1) O(6) 1.530(10) P(2) O(2i) 1.500(10) P(2) O(7) 1.530(10) P(2) O(10ii) 1.540(10) P(2) O(15ii) 1.540(10) P(3) O(8) 1.550(10) P(3) O(11iii) 1.530(10) P(3) O(12ii) 1.570(10) P(3) O(13) 1.470(10) P(4) O(9) 1.540(10) P(4) O(14iv) 1.540(10) P(4) O(16) 1.550(10) P(4) O(17) 1.500(10) Al(1) O(4) 1.730(10) Al(1) O(7) 1.740(10) Al(1) O(8) 1.750(10) Al(1) O(9) 1.760(10) Al(2) O(5) 1.750(10) Al(2) O(10) 1.760(10) Al(2) O(11) 1.750(10) Al(2) O(12) 1.730(10) Al(3) O(6) 1.750(10) Al(3) O(14) 1.720(10) Al(3) O(15) 1.720(10) Al(3) O(16) 1.740(10) N(1) C(1) 1.48(2) N(2) C(2) 1.44(2) N(3) C(3) 1.45(2) N(4) C(4) 1.43(2) C(1) C(2) 1.55(3) C(3) C(4) 1.53(3)