#------------------------------------------------------------------------------ #$Date: 2013-11-05 08:35:16 +0000 (Tue, 05 Nov 2013) $ #$Revision: 89511 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/01/2000135.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) ? d O1 O 0.2551(5) 0.2747(5) -0.0108(3) ? d O2 O 0.3064(5) 0.2000(5) -0.3444(3) ? d O3 O 0.1703(5) 0.2147(4) -0.2057(3) ? d O4 O -0.0788(5) 0.6405(4) -0.0770(3) ? d O5 O 0.3859(5) 0.3442(5) -0.2287(3) ? d O6 O 0.3914(7) 0.4488(5) -0.0776(3) ? d O7 O 0.2573(6) 0.4891(5) 0.0568(3) ? d O8 O 0.0007(6) 0.4938(5) 0.0441(3) ? d O9 O -0.2118(5) 0.4535(5) -0.0392(4) ? d O10 O 0.4636(5) 0.3550(4) 0.0652(3) ? d O11 O 0.1636(5) 0.3905(5) -0.3103(3) ? 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\