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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/10/2201016.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_2201016
loop_
_publ_author_name
'Mrak, Maja'
'Kolitsch, Uwe'
'Kaučič, Venčeslav'
'Tillmanns, Ekkehart'
_publ_section_title
;
(NH₄)(Zn,Ga)₂(PO₄)₂, an open-framework structure
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i44
_journal_page_last               i48
_journal_paper_doi               10.1107/S160053680200870X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(N H4) (Zn,Ga)2 (P O4)2'
_chemical_formula_moiety         '(N H4) (Ga Zn P2 O8)'
_chemical_formula_sum            'Ga H4 N O8 P2 Zn'
_chemical_formula_weight         343.07
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.370(3)
_cell_length_b                   13.190(3)
_cell_length_c                   8.998(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1560.4(6)
_database_code_amcsd             0010377
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.921
_cod_original_sg_symbol_Hall     '-C  2yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2201016
_amcsd_formula_title             (NH4)(Zn,Ga)2(PO4)2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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
_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
Zn1 0.37042(2) 0.05625(2) 0.11547(3) 0.01214(9) Uani d P 0.50 . . Zn
Ga1 0.37042(2) 0.05625(2) 0.11547(3) 0.01214(9) Uani d P 0.50 . . Ga
Zn2 0.58004(2) 0.37567(2) 0.06484(3) 0.01230(9) Uani d P 0.50 . . Zn
Ga2 0.58004(2) 0.37567(2) 0.06484(3) 0.01230(9) Uani d P 0.50 . . Ga
P1 0.35211(5) 0.43822(5) 0.08472(7) 0.01297(13) Uani d . 1 . . P
P2 0.57660(5) 0.13577(5) 0.04242(7) 0.01139(13) Uani d . 1 . . P
O1 0.6526(2) 0.4051(3) 0.2552(3) 0.0491(8) Uani d . 1 . . O
O2 0.63921(17) 0.44698(16) -0.0795(3) 0.0257(5) Uani d . 1 . . O
O3 0.24507(15) 0.10156(17) 0.0141(3) 0.0251(5) Uani d . 1 . . O
O4 0.43892(16) 0.38788(17) 0.0219(3) 0.0293(5) Uani d . 1 . . O
O5 0.36881(19) 0.0803(2) 0.3189(3) 0.0358(6) Uani d . 1 . . O
O6 0.61803(19) 0.24192(17) 0.0297(4) 0.0370(6) Uani d . 1 . . O
O7 0.46198(15) 0.14235(15) 0.0414(2) 0.0203(4) Uani d . 1 . . O
O8 0.40204(17) -0.07976(17) 0.0977(2) 0.0228(4) Uani d . 1 . . O
N 0.3244(2) 0.2490(3) -0.2222(3) 0.0294(6) Uani d D 1 . . N
H1 0.294(4) 0.302(3) -0.250(6) 0.050 Uiso d D 1 . . H
H2 0.265(3) 0.217(4) -0.221(6) 0.050 Uiso d D 1 . . H
H3 0.357(4) 0.222(4) -0.287(5) 0.050 Uiso d D 1 . . H
H4 0.371(3) 0.270(4) -0.157(5) 0.050 Uiso d D 1 . . H
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
Zn1 O3 . 1.855(2) yes
Zn1 O8 . 1.857(2) yes
Zn1 O5 . 1.862(2) yes
Zn1 O7 . 1.878(2) yes
Zn1 N 7 3.900(3) ?
Zn1 N . 3.923(3) ?
Zn1 N 6_556 4.364(3) ?
Zn2 O1 . 1.850(3) yes
Zn2 O4 . 1.863(2) yes
Zn2 O6 . 1.878(2) yes
Zn2 O2 . 1.889(2) yes
Zn2 N 8_556 3.843(3) ?
Zn2 N 2_654 3.920(3) ?
Zn2 N . 4.236(3) ?
Zn2 N 5_665 5.243(3) ?
P1 O1 2_655 1.517(3) yes
P1 O2 5_665 1.520(2) yes
P1 O3 7 1.528(2) yes
P1 O4 . 1.532(2) yes
P1 N . 3.691(3) ?
P1 N 7 3.775(3) ?
P1 N 6_566 4.518(4) ?
P2 O5 2_655 1.514(2) yes
P2 O6 . 1.518(2) yes
P2 O8 5_655 1.532(2) yes
P2 O7 . 1.533(2) yes
P2 N 2_654 3.698(3) ?
P2 N 8_556 3.902(3) ?
P2 N . 4.044(3) ?
O1 P1 2_655 1.517(3) ?
O1 N 8_556 3.045(4) ?
O1 N 5_665 4.587(5) ?
O1 N 2_655 4.639(4) ?
O2 P1 5_665 1.520(2) ?
O2 N 2_654 3.250(4) ?
O2 N 8_556 4.501(4) ?
O3 P1 7 1.528(2) ?
O3 N 7 2.980(4) ?
O3 N . 3.200(4) ?
O4 N . 3.050(4) ?
O4 N 7 4.604(4) ?
O5 P2 2_655 1.514(2) ?
O5 N 7 3.418(5) ?
O5 N 6_556 4.391(5) ?
O6 N 2_654 3.005(4) ?
O6 N 8_556 3.221(4) ?
O6 N . 4.163(4) ?
O7 N . 3.067(4) ?
O7 N 2_654 4.623(4) ?
O7 N 7 4.649(4) ?
O8 P2 5_655 1.532(2) ?
O8 N 6_556 3.049(4) ?
O8 N 5_655 4.258(4) ?
N O3 7 2.980(4) ?
N O6 2_654 3.005(4) ?
N O1 8_455 3.045(4) ?
N O8 6 3.049(4) ?
N O6 8_455 3.221(4) ?
N O2 2_654 3.250(4) ?
N O5 7 3.418(5) ?
N P2 2_654 3.698(3) ?
N H1 . 0.82(4) ?
N H2 . 0.90(4) ?
N H3 . 0.86(4) ?
N H4 . 0.83(4) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010377
