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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/09/2100969.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_2100969
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                 101.216(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0209(8)
_cell_length_b                   15.6610(10)
_cell_length_c                   14.0914(8)
_cell_volume                     2169.3(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    6.213
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_F_000             1376
_cod_data_source_file            li0137.cif
_cod_database_code               2100969
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) -.88280(10) .77237(7) .13402(7)
P(1) -.54920(10) .79340(10) .14210(10)
P(2) -.00180(10) .78510(10) .34010(10)
P(3) -.22950(10) .99380(10) .43870(10)
P(4) -.27290(10) .98400(10) .07410(10)
Al(1) -.2759(2) .87850(10) .25720(10)
Al(2) -.5031(2) .62320(10) .03650(10)
Al(3) -.4985(2) .88510(10) -.05000(10)
O(1) -.6763(4) .8014(3) .1806(3)
O(2) -.9175(4) .8098(3) .2690(3)
O(3) -.9164(5) .9037(3) .1044(3)
O(4) -.4284(4) .8280(3) .2150(3)
O(5) -.5145(5) .6988(3) .1245(3)
O(6) -.5582(5) .8395(3) .0451(3)
O(7) -.1539(4) .8028(3) .3049(3)
O(8) -.3035(4) .9521(3) .3438(3)
O(9) -.2193(4) .9236(3) .1600(3)
O(10) -.4537(4) .6668(3) -.0642(3)
O(11) -.3900(4) .5454(3) .0874(3)
O(12) -.6663(4) .5800(3) .0071(3)
O(13) -.3197(4) 1.0468(3) .4863(3)
O(14) -.6121(5) .9628(3) -.1031(3)
O(15) -.4886(4) .8108(3) -.1387(3)
O(16) -.3367(4) .9282(3) -.0138(3)
O(17) -.1579(5) 1.0368(3) .0532(3)
O(18) -.5344(6) .5826(4) .2850(4)
N(1) -.8647(6) .7506(4) -.0108(4)
N(2) -1.0907(5) .7464(4) .0777(4)
N(3) -.8229(6) .6497(4) .1861(4)
N(4) -.7410(6) .4607(4) .1906(4)
C(1) -.9954(7) .7163(5) -.0644(5)
C(2) -1.1107(7) .7575(5) -.0283(5)
C(3) -.9149(7) .5765(4) .1774(5)
C(4) -.8563(7) .4962(5) .2315(5)
H(1) -.8448 .8027 -.0395
H(2) -.7938 .7107 -.0126
H(3) -1.1120 .6893 .0930
H(4) -1.1469 .7848 .1041
H(5) -.7515 .6332 .1542
H(6) -.7881 .6561 .2532
H(7) -.7070 .4111 .2257
H(8) -.7724 .4465 .1245
H(9) -.6712 .5023 .1958
H(10) -1.0033 .7271 -.1315
H(11) -.9979 .6559 -.0543
H(12) -1.1939 .7316 -.0587
H(13) -1.1129 .8165 -.0437
H(14) -.9933 .5929 .2014
H(15) -.9407 .5624 .1106
H(16) -.9264 .4543 .2262
H(17) -.8251 .5100 .2976
H(18) -.8924 .9398 .0554
H(19) -.9970 .9313 .1094
H(20) -.5400 .6200 .2500
H(21) -.4800 .5700 .3400
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) Ni(1) O(2) 89.0(2)
O(1) Ni(1) O(3) 87.7(2)
O(1) Ni(1) N(1) 94.2(2)
O(1) Ni(1) N(2) 176.2(2)
O(1) Ni(1) N(3) 83.8(2)
O(2) Ni(1) O(3) 81.8(2)
O(2) Ni(1) N(1) 171.4(2)
O(2) Ni(1) N(2) 94.0(2)
O(2) Ni(1) N(3) 91.5(2)
O(3) Ni(1) N(1) 90.3(2)
O(3) Ni(1) N(2) 90.3(2)
O(3) Ni(1) N(3) 169.3(2)
N(1) Ni(1) N(2) 82.5(2)
N(1) Ni(1) N(3) 96.8(2)
N(2) Ni(1) N(3) 98.5(2)
Ni(1) O(1) P(1) 137.1(3)
Ni(1) O(2) P(2) 139.7(3)
P(1) O(4) Al(1) 158.5(3)
P(1) O(5) Al(2) 144.5(3)
P(1) O(6) Al(3) 156.7(3)
P(2) O(7) Al(1) 145.8(3)
P(3) O(8) Al(1) 140.7(3)
P(4) O(9) Al(1) 138.6(3)
P(2ii) O(10) Al(2) 145.2(3)
P(3iii) O(11) Al(2) 138.4(3)
P(3ii) O(12) Al(2) 133.2(3)
P(4iv) O(14) Al(3) 136.7(3)
P(2ii) O(15) Al(3) 142.0(3)
P(4) O(16) Al(3) 132.1(3)
Ni(1) N(1) C(1) 108.5(4)
Ni(1) N(2) C(2) 106.6(4)
Ni(1) N(3) C(3) 123.7(4)
N(1) C(1) C(2) 109.6(6)
N(2) C(2) C(1) 109.3(6)
N(3) C(3) C(4) 115.4(5)
N(4) C(4) C(3) 111.4(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ni(1) O(1) 2.096(4)
Ni(1) O(2) 2.083(4)
Ni(1) O(3) 2.112(5)
Ni(1) N(1) 2.111(5)
Ni(1) N(2) 2.120(5)
Ni(1) N(3) 2.102(6)
P(1) O(1) 1.483(4)
P(1) O(4) 1.527(4)
P(1) O(5) 1.552(4)
P(1) O(6) 1.533(4)
P(2) O(2i) 1.482(4)
P(2) O(7) 1.533(4)
P(2) O(10ii) 1.538(4)
P(2) O(15ii) 1.533(4)
P(3) O(8) 1.543(4)
P(3) O(11iii) 1.547(4)
P(3) O(12ii) 1.559(5)
P(3) O(13) 1.480(4)
P(4) O(9) 1.548(4)
P(4) O(14iv) 1.540(4)
P(4) O(16) 1.549(4)
P(4) O(17) 1.493(4)
Al(1) O(4) 1.721(4)
Al(1) O(7) 1.741(5)
Al(1) O(8) 1.741(4)
Al(1) O(9) 1.731(4)
Al(2) O(5) 1.733(4)
Al(2) O(10) 1.732(4)
Al(2) O(11) 1.723(4)
Al(2) O(12) 1.744(4)
Al(3) O(6) 1.726(5)
Al(3) O(14) 1.734(4)
Al(3) O(15) 1.725(4)
Al(3) O(16) 1.738(5)
N(1) C(1) 1.480(9)
N(2) C(2) 1.479(8)
N(3) C(3) 1.461(8)
N(4) C(4) 1.494(8)
C(1) C(2) 1.500(10)
C(3) C(4) 1.530(10)
