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#$Date: 2025-08-18 15:21:50 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301771 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000371.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_1000371
loop_
_publ_author_name
'Laligant, Y'
_publ_section_title
;
Crystal structure of the heptamolybdate(VI) (paramolybdate) (N H3)3 (Pd
(N H3)4)3 Mo7 O24
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              211
_journal_page_last               222
_journal_volume                  31
_journal_year                    1994
_chemical_formula_structural     '(N H3)3 (Pd (N H3)4)3 (Mo7 O24)'
_chemical_formula_sum            'H45 Mo7 N15 O24 Pd3'
_chemical_name_systematic
;
Triammonia tris(tetraamminepalladium) heptamolybdate(VI)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.038(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.658(1)
_cell_length_b                   20.62799(200)
_cell_length_c                   17.55099(200)
_cell_volume                     3550.9
_refine_ls_R_factor_all          0.036
_cod_database_code               1000371
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pd1 Pd2+ 4 e 0.3599(1) 0.4352(1) 0.1542(1) 1. 0 d
N1 N3- 4 e 0.1962(9) 0.4979(5) 0.1196(6) 1. 3 d
N2 N3- 4 e 0.631(1) 0.5693(3) 0.7269(6) 1. 3 d
N3 N3- 4 e 0.653(1) 0.5693(6) -0.0334(6) 1. 3 d
N4 N3- 4 e 0.481(1) 0.8712(6) 0.3114(7) 1. 3 d
Pd2 Pd2+ 4 e 0.3756(1) 0.0615(1) 0.1796(1) 1. 0 d
N5 N3- 4 e 0.464(1) 0.6238(6) 0.2803(7) 1. 3 d
N6 N3- 4 e 0.2115(9) .0000(4) 0.1351(6) 1. 3 d
N7 N3- 4 e 0.617(1) 0.9431(5) 0.7022(6) 1. 3 d
N8 N3- 4 e 0.638(1) 0.9249(6) -0.0607(6) 1. 3 d
Pd3 Pd2+ 4 e 0.0403(1) 0.2781(1) 0.3673(1) 1. 0 d
N9 N3- 4 e 0.134(1) 0.3646(5) 0.3587(7) 1. 3 d
N10 N3- 4 e 0.194(1) 0.2302(6) 0.3484(7) 1. 3 d
N11 N3- 4 e -0.117(1) 0.3279(6) 0.3765(6) 1. 3 d
N12 N3- 4 e -0.054(1) 0.1925(6) 0.3726(6) 1. 3 d
Mo1 Mo6+ 4 e 0.3665(1) 0.6744(1) 0.0338(1) 1. 0 d
Mo2 Mo6+ 4 e 0.0543(1) 0.3193(1) 0.1102(1) 1. 0 d
Mo3 Mo6+ 4 e 0.8193(1) 0.4076(1) 0.1271(1) 1. 0 d
Mo4 Mo6+ 4 e 0.7973(1) 0.2428(1) 0.1451(1) 1. 0 d
Mo5 Mo6+ 4 e 0.3860(1) 0.8340(1) 0.0354(1) 1. 0 d
Mo6 Mo6+ 4 e 0.0452(1) 0.1633(1) 0.1059(1) 1. 0 d
Mo7 Mo6+ 4 e 0.8026(1) 0.0778(1) 0.1187(1) 1. 0 d
O1 O2- 4 e 0.6278(7) 0.2459(4) 0.0529(4) 1. 0 d
O2 O2- 4 e -0.0147(6) 0.2404(3) 0.1744(4) 1. 0 d
O3 O2- 4 e 0.1672(7) 0.8207(3) 0.4364(4) 1. 0 d
O4 O2- 4 e 0.0378(7) 0.2428(3) 0.0453(4) 1. 0 d
O5 O2- 4 e 0.3635(7) 0.8857(4) 0.4448(4) 1. 0 d
O6 O2- 4 e 0.3342(7) 0.7553(4) 0.0789(4) 1. 0 d
O7 O2- 4 e 0.1537(9) 0.9710(4) 0.4295(5) 1. 0 d
O8 O2- 4 e 0.5622(7) 0.8265(4) 0.0787(5) 1. 0 d
O9 O2- 4 e 0.9476(8) 0.6110(4) 0.4685(5) 1. 0 d
O10 O2- 4 e 0.7744(8) 0.1758(4) 0.1977(5) 1. 0 d
O11 O2- 4 e 0.9880(7) 0.1016(4) 0.1737(4) 1. 0 d
O12 O2- 4 e 0.7849(7) 0.8119(4) 0.3156(5) 1. 0 d
O13 O2- 4 e 0.3166(8) 0.6226(4) 0.0933(5) 1. 0 d
O14 O2- 4 e 0.7732(9) 0.0411(4) 0.1987(6) 1. 0 d
O15 O2- 4 e 0.1774(7) 0.6651(3) 0.4425(4) 1. 0 d
O16 O2- 4 e 0.3811(7) 0.6048(4) 0.4486(5) 1. 0 d
O17 O2- 4 e 0.1803(8) 0.5159(4) 0.4416(5) 1. 0 d
O18 O2- 4 e 0.5392(8) 0.6715(4) 0.0777(5) 1. 0 d
O19 O2- 4 e 0.9330(8) 0.8735(4) 0.4603(5) 1. 0 d
O20 O2- 4 e 0.7793(8) 0.3093(4) 0.1999(4) 1. 0 d
O21 O2- 4 e 0.0036(8) 0.3798(4) 0.1820(4) 1. 0 d
O22 O2- 4 e 0.7924(7) 0.6673(4) 0.3210(5) 1. 0 d
O23 O2- 4 e 0.3533(8) 0.8863(4) 0.1015(5) 1. 0 d
O24 O2- 4 e 0.7927(9) 0.4429(4) 0.2084(5) 1. 0 d
N13 N3- 4 e 0.476(1) 0.2507(5) 0.2539(6) 1. 3 d
N14 N3- 4 e 0.881(1) 0.5894(5) 0.1591(6) 1. 3 d
N15 N3- 4 e 0.355(2) 0.237(1) 0.061(1) 1. 3 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pd2+ 2.000
N3- -3.000
Mo6+ 6.000
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302155
