#------------------------------------------------------------------------------ #$Date: 2018-01-24 16:28:01 +0200 (Wed, 24 Jan 2018) $ #$Revision: 205555 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/51/9015120.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9015120 loop_ _publ_author_name 'Averbuch-Pouchot, M. T.' 'Sch\"ulke, U.' _publ_section_title ; Preparation and crystal structure of guanidinium cyclododecaphosphate telluric acid hydrate: (C (N H2)3)12 P12 O36. 12Te (O H)6 . 24H2 O ; _journal_coden_ASTM ZAACAB _journal_issue 11 _journal_name_full ; Zeitschrift fuer Anorganische und Allgemeine Chemie ; _journal_page_first 1997 _journal_page_last 2002 _journal_paper_doi 10.1002/zaac.19966221131 _journal_volume 622 _journal_year 1996 _chemical_formula_sum 'C12 H192 N36 O132 P12 Te12' _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 15.854(9) _cell_length_b 15.854(9) _cell_length_c 51.26(2) _cell_volume 11158.011 _exptl_crystal_density_diffrn 2.152 _cod_duplicate_entry 1008859 _cod_depositor_comments ; Marking attached hydrogen atoms. Marking atoms 'N3' and 'N4' as belonging to disorder assembly A, disorder sites '1' and '2' respectively. Marking atoms 'N7', 'N8' and 'N9' as belonging to disorder assembly B, disorder sites '1', '2' and '3' respectively. Correcting the summary chemical formula. Antanas Vaitkus, 2018-01-24 ; _cod_original_cell_volume 11158.010 _cod_original_sg_symbol_H-M 'R -3' _cod_original_formula_sum 'Te2 P2 O22 N6 C2 H26' _cod_database_code 9015120 _amcsd_formula_title 'H192 N36 O132 P12 Te12' loop_ _space_group_symop_operation_xyz x,y,z 2/3+x,1/3+y,1/3+z 1/3+x,2/3+y,2/3+z y,-x+y,-z 2/3+y,1/3-x+y,1/3-z 1/3+y,2/3-x+y,2/3-z -x+y,-x,z 2/3-x+y,1/3-x,1/3+z 1/3-x+y,2/3-x,2/3+z -x,-y,-z 2/3-x,1/3-y,1/3-z 1/3-x,2/3-y,2/3-z -y,x-y,z 2/3-y,1/3+x-y,1/3+z 1/3-y,2/3+x-y,2/3+z x-y,x,-z 2/3+x-y,1/3+x,1/3-z 1/3+x-y,2/3+x,2/3-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Te1 0.01750 0.01680 0.02010 0.00880 0.00100 -0.00020 Te2 0.01460 0.01590 0.02400 0.00770 0.00000 0.00100 P1 0.01960 0.02170 0.02300 0.01080 -0.00270 -0.00210 P2 0.01870 0.02320 0.02900 0.01000 -0.00150 -0.00460 O1 0.01600 0.01100 0.02700 0.00400 -0.00900 -0.00200 O2 0.04000 0.02300 0.02900 0.02200 -0.00100 0.00300 O3 0.02900 0.03700 0.04200 0.01500 0.01800 -0.01100 O4 0.03600 0.02800 0.03400 0.01400 -0.00500 0.00300 O5 0.02800 0.03800 0.03500 0.02300 0.00200 -0.00300 O6 0.04100 0.05000 0.04100 0.03500 0.00200 0.00400 O7 0.02100 0.02900 0.03100 0.01300 0.01000 0.00900 O8 0.05400 0.02900 0.03300 0.02300 -0.00600 0.00500 O9 0.02100 0.02300 0.04000 0.00800 -0.00700 -0.00100 O10 0.03600 0.02600 0.05100 0.02000 -0.02800 -0.02200 O11 0.03100 0.01500 0.04900 0.01400 -0.01500 -0.01100 O12 0.01500 0.03600 0.04700 0.01100 -0.01100 0.00500 O13 0.01900 0.02600 0.06600 0.00900 0.00000 -0.00300 O14 0.03500 0.01300 0.02400 0.00700 -0.00800 -0.00300 O15 0.03000 0.01900 0.03900 0.00300 -0.00400 -0.00800 O16 0.07100 0.04800 0.04300 0.03700 0.03400 0.00800 O17 0.06500 0.04200 0.07600 0.03400 -0.01500 -0.02300 O18 0.04200 0.02700 0.02900 0.02200 0.00400 -0.00100 O19 0.04100 0.05900 0.02000 0.03300 0.00000 -0.00400 O20 0.03900 0.02800 0.04700 0.01300 -0.00400 0.00300 O21 0.05100 0.04200 0.03600 0.01600 0.00300 0.01400 O22 0.04200 0.05800 0.05000 0.02600 0.00200 -0.01200 N1 0.02400 0.05000 0.11000 0.01800 0.00500 -0.00100 N2 0.03300 0.03800 0.06500 0.02100 -0.00400 -0.00100 N5 0.03800 0.00800 0.10300 0.00500 -0.00600 -0.00100 N6 0.11000 0.06400 0.05900 -0.03100 0.00700 -0.00500 C1 0.02300 0.02300 0.07000 0.01150 0.00000 0.00000 C2 0.03400 0.03400 0.06000 0.01700 0.00000 0.00000 C3 0.03100 0.03100 0.05000 0.01550 0.00000 0.00000 C4 0.01000 0.01000 0.02500 0.00500 0.00000 0.00000 C5 0.01500 0.01500 0.11000 0.00750 0.00000 0.00000 C6 0.03800 0.03800 0.01600 0.01900 0.00000 0.00000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_disorder_assembly _atom_site_disorder_group Te1 0.00006 0.33201 0.22684 1.00000 . . . Te2 0.99969 0.33401 0.42689 1.00000 . . . P1 0.42660 0.02240 0.31011 1.00000 . . . P2 0.30010 0.10520 0.31901 1.00000 . . . O1 0.43800 0.42210 0.46180 1.00000 . . . O2 0.35530 0.44810 0.41990 1.00000 . . . O3 0.42460 0.31550 0.42050 1.00000 . . . O4 0.55810 0.58130 0.20580 1.00000 . . . O5 0.09220 0.31630 0.20600 1.00000 . . . O6 0.08390 0.64420 0.08540 1.00000 . . . O7 0.55380 0.61800 0.11510 1.00000 . . . O8 0.27220 0.05300 0.40590 1.00000 . . . O9 0.05650 0.27380 0.11510 1.00000 . . . O10 0.27790 0.22410 0.21570 1.00000 . . . O11 0.60700 0.55060 0.40660 1.00000 . . . O12 -0.06780 0.38450 0.07450 1.00000 . . . O13 0.62920 0.06870 0.35020 1.00000 . . . O14 0.55610 0.48900 0.29230 1.00000 . . . O15 0.33070 0.40180 0.03190 1.00000 2 . . O16 0.43570 0.50480 0.37470 1.00000 . . . O17 0.13300 0.43080 0.00560 1.00000 . . . O18 0.34040 0.21620 0.32810 1.00000 . . . O19 0.14350 0.49930 0.16510 1.00000 . . . O20 0.50520 0.35890 0.50160 1.00000 . . . O21 0.47970 0.17130 0.49820 1.00000 . . . O22 0.19110 0.32260 0.30430 1.00000 . . . N1 0.23810 0.63000 0.23320 1.00000 . . . N2 0.57300 0.29310 0.23000 1.00000 . . . N3 0.37750 0.61450 0.03100 0.62000 2 A 1 N4 0.35700 0.59600 0.29840 0.38000 2 A 2 N5 0.05840 0.09730 0.22900 1.00000 . . . N6 0.07000 0.09600 0.29750 1.00000 . . . N7 -0.02000 0.07000 0.03870 0.41000 2 B 1 N8 0.57300 0.31300 0.30440 0.38000 2 B 2 N9 0.61400 0.24800 0.37670 0.21000 2 B 3 C1 0.00000 0.00000 0.43410 1.00000 . . . C2 0.00000 0.00000 0.10150 1.00000 . . . C3 0.00000 0.00000 0.36740 1.00000 . . . C4 0.00000 0.00000 0.22950 1.00000 . . . C5 0.00000 0.00000 0.29830 1.00000 . . . C6 0.00000 0.00000 0.03460 1.00000 . . . H1 0.39000 0.11000 0.19400 1.00000 . . . H2 0.41000 0.29000 0.07000 1.00000 . . . H3 0.40800 0.29100 0.40300 1.00000 . . . H4 0.06000 0.46000 0.19100 1.00000 . . . H5 0.26000 0.39000 0.47600 1.00000 . . . H6 0.34000 0.42000 0.07100 1.00000 . . . H7 0.03000 0.48000 0.11700 1.00000 . . . H8 0.41000 0.45000 0.27500 1.00000 . . . H9 0.47000 0.45000 0.21700 1.00000 . . . H10 0.30000 0.18000 0.21800 1.00000 . . . H11 0.31000 0.10000 0.06300 1.00000 . . . H12 -0.02000 0.43000 0.05900 1.00000 . . . H13 0.45000 0.68000 0.09800 1.00000 . . . H14 0.57000 0.36000 0.76100 1.00000 . . . H15 0.00000 0.13000 0.10300 1.00000 . . . H16 0.13000 0.10000 0.10200 1.00000 . . . H17 0.12700 0.12000 0.23200 1.00000 . . . H18 0.02000 0.13000 0.23700 1.00000 . . . H19 0.12000 0.48000 0.15100 1.00000 . . . H20 0.15000 0.01000 0.49500 1.00000 . . . H21 0.13900 0.49700 0.48400 1.00000 . . . H22 0.18000 0.49500 0.50000 1.00000 . . . H23 0.01000 0.21000 0.15000 1.00000 . . . H24 0.54000 0.17000 0.49900 1.00000 . . . H25 0.69000 0.87000 0.36300 1.00000 . . . H26 0.63000 0.88000 0.31200 1.00000 . . . loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0016725