data_2000135
_chemical_formula_sum 'C6 H19 N2 O12 P3 Zn1'
_journal_volume 31
_journal_year 1994
_journal_page_first 909
_journal_name_full 'Eur.J.Solid State Inorg.Chem.'
loop_
_publ_author_name
"J.Patarin"
"B.Marler"
"L.Huve"
_chemical_name_common
;
catena-(Dabconium tris(phosphato)-zinc)
;
_cell_volume   1600.356
_exptl_crystal_density_diffrn 1.95
_diffrn_ambient_temperature ?
_refine_ls_R_factor_gt 0.06
_refine_ls_wR_factor_gt 0.06
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a 9.777(2)
_cell_length_b 10.640(2)
_cell_length_c 15.384(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
O 0.68
P 1.05
Zn 1.45
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn 0.1017(1) 0.2646(1) -0.0930(1)
P1 P 0.2587(2) 0.2880(2) -0.2682(1)
P2 P 0.3420(2) 0.3894(2) 0.0108(1)
P3 P -0.0639(2) 0.5054(2) -0.0488(1)
O1 O 0.2551(5) 0.2747(5) -0.0108(3)
O2 O 0.3064(5) 0.2000(5) -0.3444(3)
O3 O 0.1703(5) 0.2147(4) -0.2057(3)
O4 O -0.0788(5) 0.6405(4) -0.0770(3)
O5 O 0.3859(5) 0.3442(5) -0.2287(3)
O6 O 0.3914(7) 0.4488(5) -0.0776(3)
O7 O 0.2573(6) 0.4891(5) 0.0568(3)
O8 O 0.0007(6) 0.4938(5) 0.0441(3)
O9 O -0.2118(5) 0.4535(5) -0.0392(4)
O10 O 0.4636(5) 0.3550(4) 0.0652(3)
O11 O 0.1636(5) 0.3905(5) -0.3103(3)
O12 O 0.0204(6) 0.4286(4) -0.1107(3)
N1 N 0.3687(6) 0.2376(6) -0.6561(3)
N2 N 0.1314(7) 0.1988(6) -0.7129(4)
C1 C 0.1224(8) 0.2554(7) -0.6233(4)
C2 C 0.2681(7) 0.2538(8) -0.5830(5)
C3 C 0.2072(8) 0.0793(8) -0.7127(6)
C4 C 0.3405(1) 0.3291(9) -0.7298(6)
C5 C 0.3603(9) 0.1061(8) -0.6897(6)
C6 C 0.2013(9) 0.2959(9) -0.7721(5)
O10B* O -0.0364(5) 0.1450(4) -0.0652(3)
Zn1B Zn 0.6017(1) 0.2354(1) 0.0930(1)