#------------------------------------------------------------------------------
#$Date: 2013-11-01 12:46:50 +0200 (Fri, 01 Nov 2013) $
#$Revision: 2348 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/2000135.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_2000135
_chemical_formula_sum            'C6 H19 N2 O12 P3 Zn'
_[local]_cod_chemical_formula_sum_orig 'C6 H19 N2 O12 P3 Zn1'
_journal_volume 31
_journal_issue 10
_journal_year 1994
_journal_page_first 909
_journal_page_last  920
_journal_name_full 'European Journal of Solid State and Inorganic Chemistry'
_journal_coden_CASSI EJSCE5
_journal_issn 0992-4361
loop_
_publ_author_name
"J. Patarin"
"B. Marler"
"L. Huve"
_publ_section_title
;
 Synthesis and structure of Zn(H2PO4)(2)(HPO4).H2N2C6H12
;
_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_attached_hydrogens
_atom_site_calc_flags
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
0 d Zn1 Zn 0.1017(1) 0.2646(1) -0.0930(1)
0 d P1 P 0.2587(2) 0.2880(2) -0.2682(1)
0 d P2 P 0.3420(2) 0.3894(2) 0.0108(1)
0 d P3 P -0.0639(2) 0.5054(2) -0.0488(1)
0 d O1 O 0.2551(5) 0.2747(5) -0.0108(3)
0 d O2 O 0.3064(5) 0.2000(5) -0.3444(3)
0 d O3 O 0.1703(5) 0.2147(4) -0.2057(3)
0 d O4 O -0.0788(5) 0.6405(4) -0.0770(3)
0 d O5 O 0.3859(5) 0.3442(5) -0.2287(3)
0 d O6 O 0.3914(7) 0.4488(5) -0.0776(3)
0 d O7 O 0.2573(6) 0.4891(5) 0.0568(3)
0 d O8 O 0.0007(6) 0.4938(5) 0.0441(3)
0 d O9 O -0.2118(5) 0.4535(5) -0.0392(4)
0 d O10 O 0.4636(5) 0.3550(4) 0.0652(3)
0 d O11 O 0.1636(5) 0.3905(5) -0.3103(3)
0 d O12 O 0.0204(6) 0.4286(4) -0.1107(3)
1 d N1 N 0.3687(6) 0.2376(6) -0.6561(3)
1 d N2 N 0.1314(7) 0.1988(6) -0.7129(4)
2 d C1 C 0.1224(8) 0.2554(7) -0.6233(4)
2 d C2 C 0.2681(7) 0.2538(8) -0.5830(5)
2 d C3 C 0.2072(8) 0.0793(8) -0.7127(6)
2 d C4 C 0.3405(1) 0.3291(9) -0.7298(6)
2 d C5 C 0.3603(9) 0.1061(8) -0.6897(6)
2 d C6 C 0.2013(9) 0.2959(9) -0.7721(5)
5 dum . . . . .
_cod_depositor_comments
;
  1. Deleting two atoms:

  O10B* O -0.0364(5) 0.1450(4) -0.0652(3)
  Zn1B Zn 0.6017(1) 0.2354(1) 0.0930(1)

  These atoms seem to be symmetry-equivalent of their counterparts O10
  and Zn1, and therefore should not be present in the asymmetric-unit
  representation. With this deletion, the heavy-atom summary formula
  coincides with the formula declared by the authors.

  2. Adding the _atom_site_attached_hydrogens and the
  _atom_site_calc_flags data items. Using _atom_site_calc_flags to
  specify hudrogens attached to the dabconium moiety (14 hydrogen
  atoms), and also introducing a dummy site with the rest 5 H atoms;
  these 5 hydrogens are probably connected to the phosphates, but we
  do not know which, so I prefer to add a dummy site in order not to
  overinterpret the published data. With these additions, the computed
  summary formula is the same as declared by the authors (if the
  computing software correctly processes dummy sites and correctly
  counts all attached hydrogens).

  3. Updated bibliographic record. The journal CODEN code was looked
  up in the CASSI (Chemical Abstracts Service Source Index),
  http://cassi.cas.org/. The journal name and ISSN was checked at
  http://journalseek.net/cgi-bin/journalseek/journalsearch.cgi?field=issn&query=0992-4361.

  Saulius Gra\<zulis
  2013-11-01
;
_cod_database_code 2000135
