#------------------------------------------------------------------------------ #$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $ #$Revision: 292002 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015464.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_9015464 loop_ _publ_author_name 'Schuelke, U.' 'Averbuch-Pouchot M' _publ_section_title ; Preparation and crystal structure of guanidinium cyclododecaphosphate hexahydrate: (C (N H2)3)12 P12 O36 . 6(H2 O) _cod_database_code 1008710 ; _journal_name_full 'Zeitschrift fur Anorganische und Allgemeine Chemie' _journal_page_first 1232 _journal_page_last 1236 _journal_volume 621 _journal_year 1995 _chemical_formula_sum 'C2 H13 N6 O7 P2' _space_group_IT_number 173 _symmetry_space_group_name_Hall 'P 6c' _symmetry_space_group_name_H-M 'P 63' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 15.904 _cell_length_b 15.904 _cell_length_c 16.67 _cell_formula_units_Z 12 _cell_volume 3651.564 _database_code_amcsd 0016595 _exptl_crystal_density_diffrn 1.610 _cod_duplicate_entry 1008710 _cod_original_cell_volume 3651.565 _cod_original_formula_sum 'P2 O7 C2 N6 H13' _cod_database_code 9015464 _amcsd_formula_title 'H84 N36 O42 P12' loop_ _space_group_symop_operation_xyz x,y,z x-y,x,1/2+z -y,x-y,z -x,-y,1/2+z -x+y,-x,z y,-x+y,1/2+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 P1 0.03190 0.03350 0.03360 0.01640 -0.00040 -0.00015 P2 0.03090 0.03090 0.03280 0.01520 0.00200 0.00240 P3 0.03290 0.03020 0.03040 0.01540 -0.00040 -0.00060 P4 0.03370 0.02950 0.04770 0.01700 -0.00210 0.00020 O1 0.04500 0.03500 0.05400 0.01500 -0.00400 -0.00200 O2 0.06600 0.06500 0.03300 0.02000 0.00100 0.00800 O3 0.03700 0.03700 0.03800 0.01100 -0.00500 0.00500 O4 0.03900 0.03400 0.05600 0.01400 0.00700 -0.00600 O5 0.04000 0.04500 0.04700 0.01900 0.00900 0.00200 O6 0.04700 0.05600 0.04700 0.03200 0.00300 0.01000 O7 0.03500 0.03300 0.04300 0.01300 0.00500 -0.00900 O8 0.04900 0.05700 0.06200 0.03200 -0.01400 0.00000 O9 0.05100 0.05700 0.03600 0.03000 0.01200 0.01300 O10 0.03200 0.05100 0.02400 0.02120 -0.00200 0.00100 O11 0.05500 0.05200 0.07200 0.03300 -0.01500 -0.02300 O12 0.05900 0.06300 0.05900 0.03000 0.02000 -0.00600 O13 0.07100 0.04600 0.08400 0.01600 -0.02400 0.00000 O14 0.36900 0.12500 0.32100 0.15300 0.29600 0.12500 C1 0.04200 0.04200 0.03500 0.04200 0.00000 0.00000 C2 0.04500 0.04500 0.03400 0.04500 0.00000 0.00000 C3 0.03600 0.03600 0.02700 0.03600 0.00000 0.00000 C4 0.05000 0.04800 0.02700 0.02500 0.00100 0.00400 C5 0.07000 0.06800 0.03600 0.04200 -0.00800 -0.00500 C6 0.06500 0.08200 0.04300 0.03700 -0.00700 0.00200 N1 0.04500 0.04100 0.07600 0.01600 0.00100 0.00300 N2 0.04600 0.03800 0.07400 0.02000 -0.00500 0.00400 N3 0.04200 0.04200 0.05900 0.02200 0.00500 0.00500 N4 0.06900 0.05100 0.03300 0.01900 0.00300 -0.01000 N5 0.06000 0.08100 0.03800 0.03900 0.00200 0.00600 N6 0.09700 0.05700 0.04700 0.04300 -0.01700 -0.00500 N7 0.07700 0.06400 0.03800 0.02500 -0.00200 0.00200 N8 0.08500 0.07800 0.04500 0.03800 0.00000 0.01200 N9 0.08100 0.12900 0.06100 0.02700 -0.00900 0.04200 N10 0.07700 0.07200 0.03900 0.00600 0.00900 -0.00500 N11 0.09900 0.08700 0.05500 0.05000 0.00900 -0.00700 N12 0.11100 0.11100 0.04300 0.06300 0.02500 0.01800 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z P1 0.60207 -0.00418 0.50000 P2 0.97813 0.41509 0.48548 P3 0.91962 0.26897 0.61670 P4 0.79627 0.07155 0.56180 O1 0.56570 -0.10400 0.52980 O2 0.60330 0.62110 0.91290 O3 0.50330 0.46820 0.53110 O4 0.62540 0.69600 0.04960 O5 0.07210 0.46190 0.44200 O6 0.35190 0.46480 0.94090 O7 0.01060 0.64130 0.06010 O8 0.15720 0.71680 0.15300 O9 0.26730 0.01490 0.66970 O10 0.18470 0.31290 0.04990 O11 0.81270 0.02120 0.49510 O12 0.24160 0.19750 0.64550 O13 0.20810 0.81280 0.64500 O14 0.14580 0.34300 0.84520 C1 0.66667 0.33333 0.47870 C2 0.00000 0.00000 0.14630 C3 0.66667 0.33333 0.97260 C4 0.85070 0.47230 0.75200 C5 0.41890 0.56260 0.73280 C6 0.85860 0.05720 0.85800 N1 0.26250 0.57730 0.97950 N2 0.96990 0.90610 0.14590 N3 0.29640 0.72500 0.47380 N4 0.55350 0.36690 0.67850 N5 0.53690 0.15700 0.78810 N6 0.85200 0.54770 0.78670 N7 0.42200 0.58960 0.65650 N8 0.35350 0.47580 0.75740 N9 0.62900 0.14230 0.27960 N10 0.13570 -0.03090 0.43280 N11 0.23630 0.08800 0.83660 N12 0.20370 0.00970 0.30730 H1 0.52900 0.26000 0.48300 H2 0.20000 0.56300 0.97900 H3 0.11600 0.12800 0.15900 H4 0.13000 0.03900 0.14000 H5 0.23500 0.69400 0.47800 H6 0.20600 0.54700 0.45700 H7 0.18800 0.60700 0.16200 H8 0.22300 0.52300 0.16100 H9 0.55800 0.11700 0.84300 H10 0.12700 0.64100 0.27100 H11 0.57400 0.69200 0.33600 H12 0.59500 0.75400 0.25600 H13 0.64700 0.17500 0.13200 H14 0.53600 0.15500 0.13200 H15 0.43900 0.13100 0.22500 H16 0.45100 0.10600 0.29600 H17 0.50700 0.39400 0.33900 H18 0.48300 0.30900 0.25500 H19 0.16400 0.02900 0.43800 H20 0.06300 0.15700 0.45700 H21 0.19200 0.23400 0.36600 H22 0.17800 0.22500 0.27400 H23 0.01200 0.21100 0.26200 H24 0.26200 0.09400 0.33200 H25 0.21400 0.86900 0.63300 H26 0.16800 0.78700 0.61800 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0016595