#------------------------------------------------------------------------------
#$Date: 2017-06-12 10:32:46 +0300 (Mon, 12 Jun 2017) $
#$Revision: 197737 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/62/1546292.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_1546292
loop_
_publ_author_name
'Riou, D.'
'Loiseau, T.'
'Ferey, G.'
_publ_section_title
;
 Structure determination of (N2C2H10)4(NH4)AlP4O16 : a new
 aluminophosphate templated by ethylenediamine
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              414
_journal_page_last               418
_journal_paper_doi               10.1016/0022-4596(92)90332-P
_journal_volume                  99
_journal_year                    1992
_chemical_formula_sum            'C8 H44 Al N9 O16 P4'
_chemical_formula_weight         673.36
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.1545(5)
_cell_length_b                   9.1545(5)
_cell_length_c                   17.1810(8)
_cell_volume                     1439.85(13)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.349
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             712
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2686
_refine_ls_R_factor_gt           0.022
_refine_ls_wR_factor_gt          0.023
_cod_data_source_file            JSSC-1992-99-414-418.cif
_cod_data_source_block           AlP4O16
_cod_original_cell_volume        1439.85(17)
_cod_original_formula_sum        'H44 C8 Al N9 O16 P4'
_cod_database_code               1546292
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 y,-x,-z
3 -x,-y,z
4 -y,x,-z
5 1/2+x,1/2+y,1/2+z
6 1/2+y,1/2-x,1/2-z
7 1/2-x,1/2-y,1/2+z
8 1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P P Uani 0.16480 0.78690 0.88750 1.000 0.0128(1) . . . .
Al Al Uani 0.00000 0.00000 0.00000 1.000 0.0098(1) . . . .
O1 O Uani 0.58060(10) 0.63400(10) 0.55730(10) 1.000 0.0201(2) . . . .
O2 O Uani 0.65230(10) 0.74390(10) 0.68360(10) 1.000 0.0280(2) . . . .
O3 O Uani 0.81990(10) 0.76170(10) 0.56840(10) 1.000 0.0270(2) . . . .
O4 O Uani 0.78370(10) 0.51990(10) 0.63640(10) 1.000 0.0253(2) . . . .
N1 N Uani 0.89100(10) 0.26930(10) 0.56520(10) 1.000 0.0243(3) . . . .
N2 N Uani 0.36180(10) 0.73630(10) 0.68700(10) 1.000 0.0228(3) . . . .
C1 C Uani 0.8527(2) 0.68210(10) 0.36860(10) 1.000 0.0267(3) . . . .
C2 C Uani 0.84560(10) 0.14810(10) 0.61690(10) 1.000 0.0279(3) . . . .
N N Uani 0.00000 0.50000 0.75000 1.000 0.0229(4) . . . .
H1 H Uiso 0.645(2) 0.867(2) 0.4180(10) 1.000 0.023(4) . . . .
H2 H Uiso 0.721(3) 0.981(3) 0.4390(10) 1.000 0.041(6) . . . .
H3 H Uiso 0.747(3) 0.856(3) 0.4820(10) 1.000 0.038(5) . . . .
H4 H Uiso 0.333(2) 0.655(2) 0.6710(10) 1.000 0.022(4) . . . .
H5 H Uiso 0.448(2) 0.732(2) 0.6900(10) 1.000 0.029(5) . . . .
H6 H Uiso 0.739(3) 0.831(2) 0.7680(10) 1.000 0.032(5) . . . .
H7 H Uiso 0.370(3) 0.840(3) 0.5850(10) 1.000 0.039(5) . . . .
H8 H Uiso 0.342(3) 0.939(3) 0.652(2) 1.000 0.044(6) . . . .
H9 H Uiso 0.657(2) 0.601(2) 0.8340(10) 1.000 0.033(5) . . . .
H10 H Uiso 0.550(2) 0.626(2) 0.9080(10) 1.000 0.038(5) . . . .
H11 H Uiso 0.920(2) 0.512(3) 0.7230(10) 1.000 0.042(6) . . . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P O2 106.74 6_466 . 6_466 yes
O1 P O3 107.52 6_466 . 6_466 yes
O1 P O4 109.48 6_466 . 6_466 yes
O2 P O3 110.88 6_466 . 6_466 yes
O2 P O4 110.51 6_466 . 6_466 yes
O3 P O4 111.54 6_466 . 6_466 yes
O1 Al O1 108.73(5) 5_444 . 6_455 yes
O1 Al O1 110.97(7) 5_444 . 7_554 yes
O1 Al O1 108.73(5) 5_444 . 8_545 yes
O1 Al O1 108.73(5) 6_455 . 7_554 yes
O1 Al O1 110.97(7) 6_455 . 8_545 yes
O1 Al O1 108.73(5) 7_554 . 8_545 yes
P O1 Al 143.09 8_656 . 5_555 yes
H2 N1 H3 107(2) 2_566 . 2_566 no
C2 N1 H3 108.8(17) . . 2_566 no
C2 N1 H1 114.1(12) . . 2_566 no
C2 N1 H2 114.2(17) . . 2_566 no
H1 N1 H2 101(2) 2_566 . 2_566 no
H1 N1 H3 112(2) 2_566 . 2_566 no
H4 N2 H5 106.9(18) . . . no
H4 N2 H6 115(2) . . 6_466 no
C1 N2 H5 110.3(13) 4_656 . . no
C1 N2 H4 110.0(12) 4_656 . . no
C1 N2 H6 107.6(17) 4_656 . 6_466 no
H5 N2 H6 106.5(18) . . 6_466 no
H11 N H11 106(2) 3_665 . 6_466 no
H11 N H11 106(2) 1_455 . 8_546 no
H11 N H11 115.9(16) 6_466 . 8_546 no
H11 N H11 106(2) 3_665 . 8_546 no
H11 N H11 106(2) 1_455 . 6_466 no
H11 N H11 115.9(16) 1_455 . 3_665 no
N2 C1 C2 111.64(11) 2_566 . 4_656 yes
N1 C2 C1 112.27(10) . . 2_566 yes
C2 C1 H8 108.2(18) 4_656 . 2_566 no
N2 C1 H7 108.7(16) 2_566 . 2_566 no
N2 C1 H8 108(2) 2_566 . 2_566 no
H7 C1 H8 109(3) 2_566 . 2_566 no
C2 C1 H7 111.2(16) 4_656 . 2_566 no
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
P O1 1.5653 . 6_466 yes
P O2 1.5252 . 6_466 yes
P O3 1.5221 . 6_466 yes
P O4 1.5316 . 6_466 yes
Al O1 1.7374(12) . 5_444 yes
Al O1 1.7374(12) . 6_455 yes
Al O1 1.7374(12) . 7_554 yes
Al O1 1.7374(12) . 8_545 yes
N1 C2 1.4808(18) . . yes
N2 C1 1.486(2) . 4_656 yes
N1 H3 0.885(19) . 2_566 no
N1 H1 0.864(18) . 2_566 no
N1 H2 0.83(3) . 2_566 no
N2 H6 0.854(18) . 6_466 no
N2 H4 0.836(18) . . no
N2 H5 0.792(18) . . no
N H11 0.874(18) . 1_455 no
N H11 0.874(18) . 3_665 no
N H11 0.874(18) . 6_466 no
N H11 0.874(18) . 8_546 no
C1 C2 1.5174(13) . 4_656 no
C1 H7 0.94(2) . 2_566 no
C1 H8 0.89(3) . 2_566 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1_w H3 O3 0.885(19) 1.84(2) 2.709(2) 166(2) . yes
N2 H5 O2 0.792(18) 1.877(18) 2.6609(13) 170.6(18) . yes
N_o H11 O4 0.874(18) 1.943(18) 2.7863(14) 161.7(18) . yes
