#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/19/2001994.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # 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_2001994 loop_ _publ_author_name 'Averbuch-Pouchot, M.-T.' 'Durif, A.' _publ_section_title ; Ammonium cyclo-octaphosphate--telluric acid dihydrate adduct ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 361 _journal_page_last 363 _journal_paper_doi 10.1107/S0108270192009466 _journal_volume 49 _journal_year 1993 _chemical_formula_moiety 'H32 N8 O24 P8,H6 O6 Te,2(H2 O)' _chemical_formula_sum 'H42 N8 O32 P8 Te' _chemical_formula_weight 1041.752 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_type_scat_source IntTabIV _cell_angle_alpha 117.15(4) _cell_angle_beta 109.72(4) _cell_angle_gamma 90.54(4) _cell_formula_units_Z 2 _cell_length_a 15.146(6) _cell_length_b 11.049(6) _cell_length_c 12.189(6) _cell_measurement_reflns_used 18 _cell_measurement_temperature 295 _cell_measurement_theta_max 12 _cell_measurement_theta_min 10 _cell_volume 1676(4) _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method \w _diffrn_radiation_type 'Ag K\a' _diffrn_radiation_wavelength 0.5608 _diffrn_reflns_av_R_equivalents 0.014 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 12440 _diffrn_reflns_theta_max 30 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count '400 (orientation)' _diffrn_standards_interval_time '60 (intensity)' _diffrn_standards_number '2 orientation, 2 intensity' _exptl_absorpt_coefficient_mu 0.741 _exptl_absorpt_correction_type none _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 2.064 _exptl_crystal_description 'Elongated prism' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.16 _refine_diff_density_max 1.17 _refine_diff_density_min -0.65 _refine_ls_extinction_coef 3.57E-8 _refine_ls_extinction_method 'Stout & Jensen (1968)' _refine_ls_goodness_of_fit_obs 1.559 _refine_ls_hydrogen_treatment 'H atoms refined with B~iso~' _refine_ls_number_parameters 611 _refine_ls_number_reflns '6268 [I>4\s(I)]' _refine_ls_R_factor_obs 0.031 _refine_ls_shift/esd_max '0.20 [B of H(3N5)]' _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme unit _refine_ls_wR_factor_obs 0.033 _reflns_number_observed 6603 _reflns_number_total 11957 _reflns_observed_criterion I>3\s(I) _cod_data_source_file pa1019.cif _cod_data_source_block pa1019_structure_1_of_1 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1' was changed to 'unit'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2001994 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Te .25287(2) .24049(3) .23927(2) P(1) .88347(6) .17593(8) .74808(7) P(2) .94176(6) .92558(9) .25150(8) P(3) .95336(6) .22344(9) .41665(8) P(4) .19383(6) -.24344(9) .47118(8) P(5) .45265(6) .71825(9) .92356(8) P(6) .70275(6) .27937(9) -.02002(8) P(7) .38639(6) .67924(8) .25312(7) P(8) -.55797(6) -.56921(8) -.26390(7) O(1) .3590(2) .3856(3) -.6880(2) O(2) .1652(2) .3648(3) -.7502(3) O(3) .2294(2) .2064(3) -.9376(2) O(4) -.1472(2) -.0957(3) -.1693(2) O(5) .6585(2) .8831(3) .7724(3) O(6) .7241(2) .7275(3) .5851(2) O(E11) .0777(2) -.2738(3) -.8929(2) O(E12) .8153(2) .0467(3) .6932(3) O(L12) .9691(2) .1356(3) .6975(2) O(L14) .1620(2) .7370(2) .3243(2) O(E21) -.0606(2) -.0610(3) -.8651(2) O(E22) -.1433(3) -.1501(5) -.7595(3) O(L23) .9687(3) .0711(3) .3816(3) O(E31) .9499(3) .6893(4) .5128(4) O(E32) -.1162(2) .2274(3) -.7005(2) O(L34) .0878(2) .7365(3) .4713(3) O(E41) -.2326(2) .3668(3) -.4675(2) O(E42) -.2489(3) .1042(3) .4269(3) O(L56) .3839(2) -.3301(3) -.0231(2) O(L58) .4926(2) -.4214(2) -.1350(2) O(E51) .5358(2) -.1788(3) .0391(3) O(E52) .3949(2) -.2569(3) -.1857(2) O(L67) .6573(2) .2395(2) -.1746(2) O(E61) .7232(2) .1509(3) .9832(2) O(E62) .2210(2) .5937(4) .9432(3) O(L78) .5153(2) .3395(2) -.2274(2) O(E71) .5905(2) .2228(3) .6042(2) O(E72) .6735(2) .4599(3) -.1889(2) O(E81) .5583(2) .5671(3) .3848(2) O(E82) .3492(2) .3830(3) .7343(2) O(W1) .4474(3) .0114(5) .6797(3) O(W2) .9697(3) .4980(5) .1931(4) N(1) .3952(3) .0482(4) .4397(4) N(2) .1134(3) .4554(4) .0508(3) N(3) .1923(3) .1621(4) .5598(3) N(4) .6878(2) .6619(3) .0712(3) N(5) -.4495(3) .3203(4) -.5881(3) N(6) .6953(3) .0292(4) .1378(3) N(7) .0465(3) .8182(4) .9089(3) N(8) .1983(3) .5328(4) .6332(3) H(1) .647(4) .572(6) .727(5) H(2) .183(5) .441(6) .315(6) H(3) .817(4) .840(6) -.011(5) H(4) .161(4) .051(6) .212(5) H(5) .685(4) .959(6) .839(5) H(6) .324(4) .332(6) .468(5) H(1W1) .615(4) .025(6) .355(5) H(2W1) -.455(4) .931(6) .242(6) H(1W2) .090(4) .511(6) .838(5) H(2W2) .025(5) .466(7) .732(6) H(1N1) .620(6) .032(8) .580(7) H(2N1) .431(5) .110(7) .508(6) H(3N1) .365(5) .074(7) .410(6) H(4N1) .575(5) -.022(7) .625(6) H(1N2) .109(5) .529(7) .077(7) H(2N2) .161(6) .449(9) .083(8) H(3N2) .933(5) .610(7) .022(6) H(4N2) .910(5) .538(7) .899(6) H(1N3) .249(4) .221(6) .609(5) H(2N3) .198(4) .089(6) .492(5) H(3N3) .823(4) .869(6) .394(5) H(4N3) .148(5) .201(6) .536(6) H(1N4) .323(4) .384(6) .890(6) H(2N4) .744(4) .719(6) .120(5) H(3N4) .682(4) .598(5) -.010(5) H(4N4) .645(4) .708(6) .071(5) H(1N5) .410(5) .680(7) .546(6) H(2N5) .553(7) .413(9) .403(8) H(3N5) .466(5) .663(7) .518(6) H(4N5) .465(5) .736(7) .649(6) H(1N6) .355(4) .042(6) .913(5) H(2N6) .266(6) .961(8) .899(7) H(3N6) .676(5) .102(7) .156(7) H(4N6) .274(5) -.026(7) .800(6) H(1N7) .052(6) .785(9) .958(8) H(2N7) .001(6) .810(8) .875(7) H(3N7) .072(6) .784(8) .848(7) H(4N7) .946(5) .085(7) .066(6) H(1N8) .857(4) .552(5) .432(5) H(2N8) .179(4) .608(6) .676(5) H(3N8) .238(4) .507(6) .673(5) H(4N8) .781(5) .447(7) .419(6) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139036440