data_4300758
_journal_name_full  'Inorganic Chemistry'
_journal_year      2006
_publ_section_title
;
New architectures for zirconium polyphosphonates with
a tailor-made open framework structure;
;
_chemical_formula_sum  "C10 N2 Na2 O17 P4 Zr H32"
_chemical_formula_weight  713.2
_cell_formula_units_Z  4
_cell_length_a  18.923(1)
_cell_length_b  16.5046(7)
_cell_length_c  7.8437(3)
_cell_angle_alpha  90.0
_cell_angle_beta  91.868(3)
_cell_angle_gamma  90.0
_cell_volume  2448.46(5)
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  "C 2/c"
loop_
_atom_site_type_symbol
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
O
O(1)  0.0629(5)  0.8014(5)  -0.137(1)  1.0  Uiso  0.045  8
O
O(5)  0.0660(5)  1.0237(5)  0.353(2)  1.0  Uiso  0.045  8
O
O(2)  0.0837(8)  0.6472(6)  -0.120(1)  1.0  Uiso  0.045  8
C
C(1)  0.1190(8)  0.8753(7)  0.236(2)  1.0  Uiso  0.045  8
P
P(1)  0.0672(4)  0.7236(4)  -0.0114(8)  1.0  Uiso  0.048(3)  8
O
O(3)  -0.0016(5)  0.7084(9)  0.063(2)  1.0  Uiso  0.045  8
O
O(4)  0.1717(5)  0.9680(7)  0.504(2)  1.0  Uiso  0.045  8
P
P(2)  0.1045(4)  0.9460(4)  0.4063(9)  1.0  Uiso  0.034(3)  8
N
N(1)  0.1245(6)  0.7898(8)  0.298(2)  1.0  Uiso  0.045  8
C
C(3)  0.2534(8)  0.804(1)  0.350(2)  1.0  Uiso  0.045  8
C
C(5)  0.1365(7)  0.7367(9)  0.154(2)  1.0  Uiso  0.045  8
C
C(2)  0.1823(7)  0.789(1)  0.432(2)  1.0  Uiso  0.045  8
C
C(4)  0.1872(7)  0.705(1)  0.510(2)  1.0  Uiso  0.045  8
O
O(6)  0.0570(6)  0.8973(8)  0.538(1)  1.0  Uiso  0.045  8
ZR
Zr(1)  0.0  0.8914(2)  0.75  1.0  Uiso  0.020(1)  4
NA
Na  0.2639(5)  0.9556(5)  0.780(1)  1.0  Uiso  0.045  8
O
ow2  0.0386(6)  0.4437(5)  -0.0489(7)  1.0  Uiso  0.045  8
O
Ow3  0.1505(7)  0.5107(8)  -0.088(2)  1.0  Uiso  0.045  8
O
Ow1  0.0  0.453(1)  0.25  1.0  Uiso  0.045  4
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
  O(1)  O(5)  2.887(11)  .  -2_575  N
  O(1)  O(2)  2.579(11)  .  1_555  N
  O(1)  P(1)  1.619(7)  .  1_555  N
  O(1)  O(3)  2.539(12)  .  1_555  N
  O(1)  C(5)  2.841(12)  .  1_555  N
  O(1)  O(6)  2.895(12)  .  2_555  N
  O(1)  Zr(1)  2.082(7)  .  1_554  N
  O(5)  O(1)  2.887(11)  .  -2_576  N
  O(5)  C(1)  2.814(13)  .  1_555  N
  O(5)  O(4)  2.466(11)  .  1_555  N
  O(5)  P(2)  1.526(9)  .  1_555  N
  O(5)  Zr(1)  2.028(7)  .  -1_576  N
  O(2)  O(1)  2.579(11)  .  1_555  N
  O(2)  P(1)  1.561(8)  .  1_555  N
  O(2)  O(3)  2.420(12)  .  1_555  N
  O(2)  C(5)  2.767(12)  .  1_555  N
  O(2)  Ow3  2.591(15)  .  1_555  N
  O(2)  Ow1  2.487(15)  .  -1_565  N
  C(1)  O(5)  2.814(13)  .  1_555  N
  C(1)  O(4)  2.758(13)  .  1_555  N
  C(1)  P(2)  1.803(9)  .  1_555  N
  C(1)  N(1)  1.495(10)  .  1_555  N
  P(1)  O(1)  1.619(7)  .  1_555  N
  P(1)  O(2)  1.561(8)  .  1_555  N
  P(1)  O(3)  1.467(8)  .  1_555  N
  P(1)  C(5)  1.824(9)  .  1_555  N
  O(3)  P(1)  1.467(8)  .  1_555  N
  O(3)  ow2  2.608(16)  .  -1_565  N
  O(4)  P(2)  1.506(8)  .  1_555  N
  O(4)  O(6)  2.487(13)  .  1_555  N
  O(4)  Na  2.747(13)  .  1_555  N
  O(4)  Na  2.811(15)  .  -2_575  N
  P(2)  O(5)  1.526(9)  .  1_555  N
  P(2)  C(1)  1.803(9)  .  1_555  N
  P(2)  O(4)  1.506(8)  .  1_555  N
  P(2)  O(6)  1.605(10)  .  1_555  N
  N(1)  C(1)  1.495(10)  .  1_555  N
  N(1)  C(3)  2.470(15)  .  1_555  N
  N(1)  C(5)  1.454(10)  .  1_555  N
  N(1)  C(2)  1.493(9)  .  1_555  N
  C(3)  C(2)  1.532(10)  .  1_555  N
  C(3)  C(2)  2.572(14)  .  -101_566  N
  C(3)  C(4)  2.437(15)  .  1_555  N
  C(3)  C(4)  1.557(10)  .  -101_566  N
  C(5)  P(1)  1.824(9)  .  1_555  N
  C(5)  O(3)  2.724(13)  .  1_555  N
  C(5)  N(1)  1.454(10)  .  1_555  N
  C(2)  N(1)  1.493(9)  .  1_555  N
  C(2)  C(3)  1.532(10)  .  1_555  N
  C(2)  C(3)  2.572(14)  .  -101_566  N
  C(2)  C(5)  2.475(13)  .  1_555  N
  C(2)  C(4)  1.516(10)  .  1_555  N
  C(2)  C(4)  2.498(15)  .  -101_566  N
  C(4)  N(1)  2.454(15)  .  1_555  N
  C(4)  C(3)  2.437(15)  .  1_555  N
  C(4)  C(3)  1.557(10)  .  -101_566  N
  C(4)  C(2)  1.516(10)  .  1_555  N
  C(4)  C(2)  2.498(15)  .  -101_566  N
  O(6)  O(5)  2.548(12)  .  1_555  N
  O(6)  C(1)  2.701(13)  .  1_555  N
  O(6)  O(4)  2.487(13)  .  1_555  N
  O(6)  P(2)  1.605(10)  .  1_555  N
  O(6)  Zr(1)  2.016(8)  .  1_555  N
  Zr(1)  O(1)  2.082(7)  .  1_556  N
  Zr(1)  O(1)  2.082(7)  .  2_555  N
  Zr(1)  O(5)  2.028(7)  .  -1_576  N
  Zr(1)  O(5)  2.028(7)  .  -2_576  N
  Zr(1)  O(6)  2.016(8)  .  1_555  N
  Zr(1)  O(6)  2.016(8)  .  2_556  N
  Na  O(4)  2.747(13)  .  1_555  N
  Na  O(4)  2.811(15)  .  -2_576  N
  Na  Na  4.187(5)  .  -2_575  N
  Na  Na  4.187(5)  .  -2_576  N
  Na  Ow3  2.423(12)  .  102_555  N
  Na  Ow3  2.920(16)  .  -101_566  N
  ow2  O(3)  2.608(16)  .  -1_565  N
  ow2  ow2  2.498(4)  .  -1_565  N
  ow2  Ow3  2.418(19)  .  1_555  N
  ow2  Ow1  2.483(4)  .  1_555  N
  ow2  Ow1  2.417(13)  .  -1_565  N
  Ow3  O(2)  2.591(15)  .  1_555  N
  Ow3  Na  2.423(12)  .  102_545  N
  Ow3  Na  2.920(16)  .  -101_566  N
  Ow3  ow2  2.418(19)  .  1_555  N
  Ow1  O(2)  2.487(15)  .  -1_565  N
  Ow1  O(2)  2.487(15)  .  -2_566  N
  Ow1  ow2  2.483(4)  .  1_555  N
  Ow1  ow2  2.483(4)  .  2_555  N
  Ow1  ow2  2.417(13)  .  -1_565  N
  Ow1  ow2  2.417(13)  .  -2_566  N