#------------------------------------------------------------------------------ #$Date: 2025-06-15 12:58:01 +0100 (Sun, 15 Jun 2025) $ #$Revision: 300090 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023519.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_2023519 loop_ _publ_author_name 'Armel Le Bail' _publ_section_title ; Ca(BF~4~)~2~.xH~2~O redefined from powder diffraction as hydrogen-bonded Ca(H~2~O)~4~(BF~4~)~2~ ribbons ; _journal_coeditor_code VX3013 _journal_issue 6 _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 338 _journal_page_last 341 _journal_paper_doi 10.1107/S2053229625004395 _journal_volume 81 _journal_year 2025 _chemical_compound_source 'commercial, Alfa Aesar' _chemical_formula_iupac 'Ca (B F4)2 .4H2 O' _chemical_formula_moiety 'B F4, B F4, 4(H2 O), Ca' _chemical_formula_structural Ca(H2O)4(BF4)2 _chemical_formula_sum 'B2 Ca F8 H8 O4' _chemical_formula_weight 285.76 _chemical_name_common 'Calcium bi-tetrafluoroborate tetrahydrate' _chemical_name_systematic ; Calcium bis(tetrafluoroborate) tetrahydrate Ca(BF~4~)~2~.xH~2~O ; _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' _cell_angle_alpha 77.439(3) _cell_angle_beta 89.579(3) _cell_angle_gamma 88.625(2) _cell_formula_units_Z 2 _cell_length_a 5.5192(3) _cell_length_b 7.6756(3) _cell_length_c 11.6518(5) _cell_measurement_temperature 293 _cell_volume 481.65(4) _computing_molecular_graphics ; DIAMOND (Brandenburg, 1999) ; _computing_publication_material ; publCIF (Westrip, 2010) ; _computing_structure_refinement ; FULLPROF (Rodr\'iguez-Carvajal, 1993) ; _computing_structure_solution ; McMaille (Le Bail, 2004) and ESPOIR (Le Bail, 2001 ; _diffrn_ambient_temperature 293 _diffrn_measurement_device_type 'Siemens D501' _diffrn_measurement_method diffractometer _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_source 'X-ray tube' _exptl_absorpt_coefficient_mu 6.888 _exptl_crystal_density_diffrn 1.970 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 284 _pd_block_diffractogram_id Ca(BF4)2-xH2O _pd_char_colour white _pd_char_particle_morphology 'fine powder' _pd_instr_location 'Le Mans, France' _pd_meas_2theta_range_inc 0.020000 _pd_meas_2theta_range_max 110.00000 _pd_meas_2theta_range_min 5.00000 _pd_meas_number_of_points 5251 _pd_meas_scan_method step _pd_prep_temperature 293 _pd_proc_2theta_range_inc 0.020000 _pd_proc_2theta_range_max 109.8169 _pd_proc_2theta_range_min 4.8169 _pd_proc_info_excluded_regions 'from 13.18 to 13.70 2-theta' _pd_proc_ls_background_function manual _pd_proc_ls_pref_orient_corr '(011) direction, p = 0.939(3)' _pd_proc_ls_profile_function pseudo-Voigt _pd_proc_ls_prof_R_factor 6.2134 _pd_proc_ls_prof_wR_expected 1.9733 _pd_proc_ls_prof_wR_factor 8.4193 _pd_proc_wavelength 1.540560 _pd_spec_mounting 'plate sample holder' _pd_spec_mount_mode reflection _pd_spec_shape flat_sheet _pd_spec_size_axial 25 _pd_spec_size_equat 10 _pd_spec_size_thick 1 _refine_ls_goodness_of_fit_all 4.267 _refine_ls_number_parameters 115 _refine_ls_number_reflns 2831 _refine_ls_number_restraints 56 _iucr_refine_instructions_details ; Fullprof .pcr file : COMM Ca(BF4)2.5H2O P-1 Reduced cell B3+ ! Current global Chi2 (Bragg contrib.) = 18.20 ! Files => DAT-file: cell-reduced-b3+.dat, PCR-file: cell-reduced-b3+ !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 0 5 2 26 3 1 1 1 1 0 1 0 0 0 0 0 0 0 0 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana 0 0 1 0 2 0 4 0 0 -3 0 -1 1 0 2 1 1 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 1.540560 1.544330 0.50000 50.000 20.0000 0.7995 0.0000 90.00 0.0000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 60 0.01 0.20 0.20 0.20 0.80 5.0000 0.020000 110.0000 0.000 0.000 ! !2Theta/TOF/E(Kev) Background for Pattern# 1 5.0400 5164.4971 0.00 5.6250 4331.5073 621.00 6.5620 3567.1917 631.00 7.6040 2983.8679 641.00 8.6460 2505.6533 651.00 10.6250 1610.5684 661.00 14.0620 1035.2476 671.00 16.9790 666.4976 681.00 18.9580 794.9919 691.00 21.7710 455.4686 701.00 25.1040 227.6074 711.00 27.6500 45.0386 721.00 32.3960 629.7895 731.00 37.6040 1100.9205 741.00 44.5830 1349.7579 751.00 49.4790 958.7382 761.00 54.1670 1025.3472 771.00 66.3540 809.1620 781.00 71.6670 742.4232 791.00 80.6250 766.8378 801.00 83.5420 923.9055 811.00 90.4170 955.9617 821.00 93.8540 952.0498 831.00 97.9170 815.8331 841.00 101.7710 909.4767 851.00 109.0620 804.5963 861.00 ! ! Excluded regions (LowT HighT) for Pattern# 1 0.00 5.00 13.18 13.70 110.00 180.00 ! ! Additional scattering factors for Pattern# 1 b+3 0.00800 0.00400 0 0.88550 1.01233 0.03653 4.18135 0.65726 0.34702 0.37565 2.16388 0.04506 ! 115 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 0.18306 511.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 3.78 !------------------------------------------------------------------------------- Ca(BF4)2.5H2O ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 23 40 16 0.0 1.0 1.0 0 0 0 0 0 571.497 0 5 1 ! !Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp Nsp_Ref Ph_Shift N_Domains 0 3 0 0 0 0 1.0000 0.0000 0.0000 0.0000 0 0 0 0 ! ! Max_dst(dist) (angles) Bond-Valence Calc. 3.5000 3.0000 1 ! P -1 <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes Ca Ca+2 0.50425 0.24507 0.25058 1.58311 1.00000 0 0 0 0 21.00 31.00 41.00 471.00 0.00 B1 B+3 0.69104 0.19105 0.56250 2.80185 1.00000 0 0 0 0 411.00 421.00 431.00 481.00 0.00 B2 B+3 0.24254 0.66071 0.05454 2.80185 1.00000 0 0 0 0 441.00 451.00 461.00 481.00 0.00 F1 F-1 0.50112 0.71099 0.41675 2.82743 1.00000 0 0 0 0 51.00 61.00 71.00 491.00 0.00 F2 F-1 0.09353 0.74731 0.40617 2.82743 1.00000 0 0 0 0 81.00 91.00 101.00 491.00 0.00 F3 F-1 0.33732 -0.02074 0.37373 2.82743 1.00000 0 0 0 0 111.00 121.00 131.00 491.00 0.00 F4 F-1 0.69160 0.18623 0.44738 2.82743 1.00000 0 0 0 0 141.00 151.00 161.00 491.00 0.00 F5 F-1 0.59515 0.23882 0.91279 2.82743 1.00000 0 0 0 0 171.00 181.00 191.00 491.00 0.00 F6 F-1 1.00869 0.71633 0.07529 2.82743 1.00000 0 0 0 0 201.00 211.00 221.00 491.00 0.00 F7 F-1 0.25093 0.67272 0.93338 2.82743 1.00000 0 0 0 0 231.00 241.00 251.00 491.00 0.00 F8 F-1 0.27061 0.48414 0.11228 2.82743 1.00000 0 0 0 0 261.00 271.00 281.00 491.00 0.00 O1 O-2 0.80422 0.02184 0.24884 3.86585 1.00000 0 0 0 0 291.00 301.00 311.00 501.00 0.00 O2 O-2 0.20025 0.35210 0.36824 3.86585 1.00000 0 0 0 0 321.00 331.00 341.00 501.00 0.00 O3 O-2 0.25273 0.10064 0.12626 3.86585 1.00000 0 0 0 0 351.00 361.00 371.00 501.00 0.00 O4 O-2 0.72631 0.51281 0.26349 3.86585 1.00000 0 0 0 0 381.00 391.00 401.00 501.00 0.00 H11 H 0.92910 0.08348 0.23737 4.00000 1.00000 0 0 0 0 911.00 921.00 931.00 0.00 0.00 H12 H 0.83644 -0.06624 0.30264 4.00000 1.00000 0 0 0 0 941.00 951.00 961.00 0.00 0.00 H21 H 0.07513 0.36983 0.32388 4.00000 1.00000 0 0 0 0 971.00 981.00 991.00 0.00 0.00 H22 H 0.13062 0.32709 0.43742 4.00000 1.00000 0 0 0 0 1001.00 1011.00 1021.00 0.00 0.00 H31 H 0.34402 0.04404 0.08966 4.00000 1.00000 0 0 0 0 1031.00 1041.00 1051.00 0.00 0.00 H32 H 0.18412 0.17947 0.07725 4.00000 1.00000 0 0 0 0 1061.00 1071.00 1081.00 0.00 0.00 H41 H 0.60912 0.57608 0.28022 4.00000 1.00000 0 0 0 0 1091.00 1101.00 1111.00 0.00 0.00 H42 H 0.80945 0.59276 0.21689 4.00000 1.00000 0 0 0 0 1121.00 1131.00 1141.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.20397E-01 0.92824 0.00000 0.00000 0.00000 0.00000 0 11.00000 521.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.075658 -0.103587 0.058281 0.000000 0.000000 0.000000 0.000000 0 0.000 871.000 531.000 0.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 5.519200 7.675606 11.651834 77.438797 89.579201 88.624588 541.00000 551.00000 561.00000 571.00000 581.00000 591.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 0.93938 0.00000 0.03379 0.00611 0.00000 0.00000 1151.00 0.00 601.00 611.00 0.00 0.00 ! Soft distance constraints: B1 F1 -1 1.00000 1.00000 1.00000 1.38000 0.02000 B1 F2 -1 1.00000 1.00000 1.00000 1.38000 0.02000 B1 F3 -1 1.00000 0.00000 1.00000 1.38000 0.02000 B1 F4 1 0.00000 0.00000 0.00000 1.38000 0.02000 B2 F5 -1 1.00000 1.00000 1.00000 1.38000 0.02000 B2 F6 1 -1.00000 0.00000 0.00000 1.38000 0.02000 B2 F7 1 0.00000 0.00000 -1.00000 1.38000 0.02000 B2 F8 1 0.00000 0.00000 0.00000 1.38000 0.02000 F1 F2 1 0.00000 0.00000 0.00000 2.26000 0.02000 F1 F3 1 0.00000 1.00000 0.00000 2.26000 0.02000 F1 F4 -1 1.00000 1.00000 1.00000 2.26000 0.02000 F2 F3 1 0.00000 1.00000 0.00000 2.26000 0.02000 F2 F4 -1 1.00000 1.00000 1.00000 2.26000 0.02000 F3 F4 -1 1.00000 0.00000 1.00000 2.26000 0.02000 F5 F6 -1 2.00000 1.00000 1.00000 2.26000 0.02000 F5 F7 -1 1.00000 1.00000 2.00000 2.26000 0.02000 F5 F8 -1 1.00000 1.00000 1.00000 2.26000 0.02000 F6 F7 1 1.00000 0.00000 -1.00000 2.26000 0.02000 F6 F8 1 1.00000 0.00000 0.00000 2.26000 0.02000 F7 F8 1 0.00000 0.00000 1.00000 2.26000 0.02000 F1 H41 1 0.00000 0.00000 0.00000 2.05000 0.04000 F2 H12 1 -1.00000 1.00000 0.00000 2.05000 0.04000 F2 H22 -1 0.00000 1.00000 1.00000 2.05000 0.04000 F5 H31 -1 1.00000 0.00000 1.00000 2.05000 0.04000 F6 H32 -1 1.00000 1.00000 0.00000 2.05000 0.04000 F6 H42 1 0.00000 0.00000 0.00000 2.05000 0.04000 O3 H11 1 -1.00000 0.00000 0.00000 2.05000 0.04000 O4 H21 1 1.00000 0.00000 0.00000 2.05000 0.04000 O1 H11 1 0.00000 0.00000 0.00000 0.82000 0.02000 O1 H12 1 0.00000 0.00000 0.00000 0.82000 0.02000 O2 H21 1 0.00000 0.00000 0.00000 0.82000 0.02000 O2 H22 1 0.00000 0.00000 0.00000 0.82000 0.02000 O3 H31 1 0.00000 0.00000 0.00000 0.82000 0.02000 O3 H32 1 0.00000 0.00000 0.00000 0.82000 0.02000 O4 H41 1 0.00000 0.00000 0.00000 0.82000 0.02000 O4 H42 1 0.00000 0.00000 0.00000 0.82000 0.02000 H11 H12 1 0.00000 0.00000 0.00000 1.32000 0.02000 H21 H22 1 0.00000 0.00000 0.00000 1.32000 0.02000 H31 H32 1 0.00000 0.00000 0.00000 1.32000 0.02000 H41 H42 1 0.00000 0.00000 0.00000 1.32000 0.02000 ! Soft angle constraints: F1 B1 F2 -1 1 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 109.50 2.00 F1 B1 F3 -1 1 1.0000 1.0000 1.0000 0.0000 1.0000 0.0000 109.50 2.00 F2 B1 F3 -1 1 1.0000 1.0000 1.0000 0.0000 1.0000 0.0000 109.50 2.00 F4 B1 F1 1 -1 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 109.50 2.00 F4 B1 F2 1 -1 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 109.50 2.00 F4 B1 F3 1 -1 0.0000 0.0000 0.0000 1.0000 0.0000 1.0000 109.50 2.00 F8 B2 F5 1 -1 0.0000 0.0000 0.0000 1.0000 1.0000 1.0000 109.50 2.00 F8 B2 F6 1 1 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 109.50 2.00 F8 B2 F7 1 1 0.0000 0.0000 0.0000 0.0000 0.0000-1.0000 109.50 2.00 F5 B2 F6 -1 -1 1.0000 1.0000 1.0000 2.0000 1.0000 1.0000 109.50 2.00 F5 B2 F7 -1 -1 1.0000 1.0000 1.0000 1.0000 1.0000 2.0000 109.50 2.00 F6 B2 F7 1 1 1.0000 0.0000 0.0000 1.0000 0.0000-1.0000 109.50 2.00 H11 O1 H12 1 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104.50 2.00 H21 O2 H22 1 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104.50 2.00 H31 O3 H32 1 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104.50 2.00 H41 O4 H42 1 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104.50 2.00 !------------------------------------------------------------------------------- ! Data for PHASE number: 2 ==> Current R_Bragg for Pattern# 1: 2.58 !------------------------------------------------------------------------------- CaF2 ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 2 0 0 1.0 1.0 0.0 0 0 0 0 0 7195.558 0 5 1 ! !Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp Nsp_Ref Ph_Shift N_Domains 0 3 0 0 0 0 1.0000 0.0000 0.0000 0.0000 0 0 0 0 ! ! Max_dst(dist) (angles) Bond-Valence Calc. 3.5000 3.0000 1 ! F M -3 M <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes Ca Ca+2 0.00000 0.00000 0.00000 1.50000 0.10000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 F F-1 0.25000 0.25000 0.25000 1.50000 0.20000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.36710E-03 0.85536 0.00000 0.00000 0.00000 0.00000 0 881.00000 0.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.075658 -0.122024 1.099675 0.000000 0.000000 0.000000 0.000000 0 0.000 0.000 891.000 0.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 5.472317 5.472317 5.472317 90.000000 90.000000 90.000000 901.00000 901.00000 901.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 0.03760 0.00756 0.00000 0.00000 0.00 0.00 0.00 0.00 0.00 0.00 ! 2Th1/TOF1 2Th2/TOF2 Pattern to plot 5.000 110.000 1 Data file .dat 5.000 0.020 130.000 BF008 5205 5117 5071 4971 4954 5029 4956 5004 4775 4854 4912 4802 4889 4774 4756 4807 4656 4625 4751 4594 4520 4631 4589 4496 4430 4540 4542 4381 4541 4391 4523 4356 4351 4253 4186 4363 4343 4183 4315 4236 4213 4249 4140 4129 4272 4063 4039 4082 4111 3954 4000 4014 4056 3848 3918 3964 4031 3891 3914 3930 3918 3793 3737 3772 3890 3796 3735 3846 3743 3772 3629 3595 3691 3722 3708 3583 3577 3656 3626 3553 3513 3536 3551 3522 3440 3533 3436 3546 3448 3442 3485 3416 3400 3381 3368 3355 3445 3354 3410 3295 3302 3261 3325 3295 3195 3178 3252 3201 3134 3203 3187 3160 3129 3163 3192 3191 3043 3108 3144 3042 3091 3087 3085 3016 3080 2972 3038 2938 2958 3020 3055 3049 2939 3027 2948 2929 2962 3026 2909 3040 2894 2986 2985 2971 2992 2884 2911 2843 2864 2878 2710 2897 2799 2728 2723 2682 2738 2669 2811 2671 2618 2691 2658 2696 2638 2600 2682 2598 2658 2545 2572 2609 2662 2576 2617 2529 2495 2527 2560 2624 2548 2451 2567 2489 2396 2484 2496 2450 2452 2476 2471 2488 2346 2406 2531 2387 2367 2426 2422 2404 2367 2461 2395 2427 2482 2417 2431 2402 2419 2297 2303 2324 2207 2301 2176 2245 2195 2322 2258 2305 2234 2162 2255 2144 2182 2159 2136 2096 2089 2101 2135 2139 2035 2056 2039 1988 2063 2012 2045 1946 1966 2038 1995 1990 2069 2037 2016 1945 1964 2071 1867 1910 1946 1903 1905 1884 1881 1931 1908 1862 1928 1830 1770 1867 1788 1888 1836 1847 1811 1880 1769 1826 1829 1813 1878 1764 1808 1840 1845 1798 1759 1761 1697 1668 1775 1798 1765 1744 1745 1697 1720 1734 1777 1771 1744 1618 1706 1654 1660 1661 1686 1675 1693 1657 1659 1623 1720 1604 1645 1708 1648 1635 1617 1598 1655 1570 1651 1626 1626 1576 1633 1543 1625 1615 1543 1590 1556 1630 1540 1634 1618 1581 1637 1653 1613 1618 1703 1686 1697 1732 1699 1755 1795 1758 1859 1834 1975 1966 2095 2064 2046 2015 2024 2020 2111 1967 2108 2160 2102 2218 2197 2223 2328 2410 2456 2870 3094 3448 3930 4067 4196 4439 4970 5214 6076 6817 7752 8603 9850 10759 11547 12365 13241 14384 16236 19024 21774 24788 27092 29868 32616 33237 33341 31561 29611 28208 26200 23363 19994 16405 13071 10035 7965 6648 5594 5035 5029 4521 3994 3574 3065 2911 3631 5035 6042 6405 6234 5935 4658 3498 2895 2898 2936 3022 2800 2239 1783 1561 1444 1600 1649 1558 1467 1236 1203 1201 1181 1084 1120 1158 1189 1166 1149 1170 1147 1204 1102 1203 1144 1112 1090 1159 1163 1141 1127 1163 1118 1153 1133 1137 1197 1128 1118 1137 1124 1153 1136 1074 1150 1121 1122 1146 1178 1167 1167 1169 1261 1256 1235 1365 1337 1346 1346 1448 1434 1400 1498 1536 1517 1516 1509 1541 1597 1506 1445 1462 1395 1446 1451 1378 1365 1327 1376 1315 1345 1319 1359 1254 1351 1281 1272 1249 1231 1321 1280 1198 1198 1246 1226 1263 1228 1217 1184 1274 1204 1207 1215 1271 1247 1252 1256 1228 1329 1282 1348 1401 1361 1379 1408 1483 1496 1616 1742 1840 1945 2115 2388 2761 3001 3276 3655 3863 4496 4983 5583 6496 7299 8506 10246 11572 12900 13611 13553 12723 11178 10369 9059 7946 6654 5550 4677 3984 3237 2988 2743 2594 2469 2092 2019 1868 1636 1429 1370 1233 1051 1111 1023 974 938 964 967 932 963 923 964 994 969 1004 965 976 995 982 982 965 997 954 958 927 1035 995 1038 1036 1026 1073 1117 1005 1107 1129 1174 1189 1265 1259 1370 1449 1555 1669 1828 1948 2084 2020 2055 1999 1929 1860 1828 1697 1656 1660 1558 1567 1608 1772 1902 2148 2316 2527 2744 2985 3372 3728 4172 4655 4653 4561 4392 3999 3694 3342 2998 2469 2204 1927 1777 1565 1616 1485 1400 1489 1397 1347 1262 1298 1173 1120 1003 1013 998 964 925 922 948 983 964 937 980 932 953 931 876 902 950 980 923 876 910 922 850 961 892 890 936 909 913 944 918 942 958 914 902 925 926 897 893 935 927 959 1005 1038 1055 1170 1166 1133 1091 1036 1261 1463 1306 1081 1066 1146 1106 1243 1214 1303 1480 1537 1841 1882 2131 2300 2588 2898 3175 3662 3958 4333 4695 4935 4675 4415 4007 3675 3307 3100 3013 3008 2877 3019 3254 3646 3917 4352 4975 5887 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989 1048 1063 1043 1031 1022 1056 1020 1058 1010 1019 1053 1080 1005 1102 1017 1082 1002 1032 1051 991 992 1010 1022 1008 1042 1034 981 975 975 961 995 1012 1015 1060 1006 970 980 1058 1012 956 1043 1006 962 1002 1008 994 1013 1046 1025 987 1018 1042 1026 1064 1070 997 1030 949 964 1022 975 999 1034 988 986 1036 1035 990 961 1012 1082 1004 1027 1050 1013 1049 1017 1076 1125 1078 1039 987 1018 993 1074 1055 1019 977 1015 949 1009 997 1051 1001 1025 917 1021 999 1020 1020 1064 1011 988 936 1047 948 1000 1034 1069 1040 1055 1035 1039 1065 1039 1010 1054 1030 1032 1074 1025 979 1068 1025 1016 989 1021 955 1009 1104 1013 1047 1071 1026 1016 999 1062 969 1010 1015 969 1021 1014 1045 1081 1028 982 958 982 1001 1065 972 1030 998 1055 1021 1019 1032 1027 1061 960 1040 1039 1028 1044 1035 1062 1040 1044 1045 1086 1080 1055 1052 1023 1090 1053 1081 1033 1082 1085 1086 1092 1080 1147 1058 1101 1037 1135 1060 1119 1115 1104 1071 1050 1100 1143 1040 1129 1105 1156 1046 1056 1128 1146 1123 1102 1110 1199 1181 1215 1140 1175 1165 1164 1228 1175 1164 1235 1240 1127 1168 1213 1229 1268 1192 1161 1198 1157 1202 1179 1228 1292 1251 1264 1321 1308 1259 1269 1313 1336 1313 1280 1346 1328 1260 1287 1277 1288 1321 1237 1266 1264 1233 1205 1308 1242 1299 1298 1296 1294 1298 1220 1222 1275 1207 1283 1215 1216 1204 1181 1186 1174 1175 1169 1110 1092 1152 1067 1131 1115 1085 1109 1087 1172 1054 1137 1077 1092 1106 1028 1126 1012 1062 998 1048 1021 1068 1108 1022 1033 1019 1009 1002 1075 1016 1023 1045 1077 974 1033 1025 991 993 1085 999 1020 981 1012 958 1009 955 1022 974 1008 966 992 1037 994 1071 959 950 980 984 969 1039 975 1012 956 1007 1011 976 1006 966 949 1001 927 1019 1043 935 935 961 968 992 954 928 969 956 994 998 984 954 954 951 1008 964 968 961 968 958 906 992 967 976 952 902 905 940 988 912 990 979 923 898 942 964 933 947 920 941 932 949 924 980 983 957 968 930 984 927 954 961 937 968 1002 920 942 925 901 905 949 921 897 974 970 939 956 936 971 907 959 942 976 975 922 975 947 881 943 908 951 1001 909 947 914 990 920 954 905 985 936 960 931 927 911 994 923 944 987 962 977 979 965 980 953 898 927 969 940 964 939 915 920 941 948 966 990 947 936 957 898 885 936 897 938 964 913 987 975 947 972 941 995 972 980 961 960 932 944 950 983 981 951 976 957 957 886 993 956 976 929 944 977 940 971 1028 937 970 936 912 999 957 908 954 975 941 1005 1020 977 1008 984 999 983 964 1034 1043 1029 1055 1004 1001 1035 1000 1054 981 1006 996 995 1037 1047 1023 1004 1045 1078 1034 1080 1074 1116 1082 1061 1074 1107 1133 1066 1118 1043 1129 1153 1117 1107 1130 1139 1080 1099 1182 1153 1201 1136 1222 1171 1222 1198 1185 1198 1274 1204 1251 1204 1265 1279 1226 1323 1293 1175 1377 1314 1306 1318 1308 1301 1256 1288 1339 1347 1343 1397 1373 1355 1414 1391 1378 1416 1386 1418 1396 1438 1437 1409 1412 1464 1399 1455 1444 1424 1406 1441 1375 1407 1363 1308 1393 1377 1372 1394 1335 1357 1341 1272 1291 1317 1266 1257 1242 1287 1239 1281 1229 1228 1194 1160 1207 1233 1108 1254 1145 1151 1162 1089 1221 1169 1097 1096 1120 1131 1026 1038 1036 1161 1077 1100 1086 1031 1060 1010 1040 1081 1062 1045 1015 1012 973 981 1061 1015 1016 1055 1075 1118 1135 1133 1124 1083 1110 1082 1092 1081 1094 1112 1025 1022 1080 1035 929 979 961 1001 930 1064 964 1033 1025 944 1004 920 953 945 934 969 911 941 942 898 929 927 924 938 927 933 954 933 936 886 905 892 977 968 944 979 952 974 915 944 933 930 937 872 884 918 948 885 921 951 946 919 904 955 909 879 931 943 933 993 926 926 958 900 907 907 949 907 869 872 873 902 920 881 875 864 824 873 819 836 850 814 876 862 875 895 835 870 881 841 796 822 894 872 854 874 876 793 871 841 785 807 841 883 859 790 825 868 846 802 816 824 909 805 869 775 812 753 823 827 824 814 789 782 838 851 766 836 763 809 796 806 824 796 845 832 829 814 878 801 814 769 785 821 816 789 802 811 846 831 788 785 792 840 801 829 802 768 791 841 776 798 798 809 752 780 777 852 797 871 796 832 748 834 766 804 820 780 773 812 754 822 824 831 810 784 785 742 769 797 771 804 773 743 809 775 787 768 789 820 774 769 779 783 786 796 743 746 782 790 784 814 810 799 851 806 800 813 771 766 762 759 800 798 735 781 813 801 801 802 780 803 791 808 813 801 763 781 808 717 787 816 835 757 783 749 778 804 785 825 827 846 765 790 811 761 827 753 792 814 759 793 776 776 777 825 800 814 828 806 805 837 779 778 790 770 777 789 756 809 802 802 789 836 798 804 800 814 770 790 814 775 821 760 835 836 883 809 871 844 759 793 827 834 852 844 788 804 781 791 818 786 825 815 770 802 804 849 796 829 832 873 847 849 823 807 857 809 808 818 817 822 842 760 799 794 831 838 826 784 801 814 811 801 888 806 843 805 853 759 832 846 837 889 820 846 787 843 863 850 867 851 918 878 834 825 904 857 835 816 864 814 817 864 810 885 843 843 886 827 881 828 865 849 873 853 837 853 893 871 890 853 959 921 845 949 900 847 904 815 866 841 892 859 853 892 903 904 909 859 876 947 909 895 883 868 930 874 920 931 926 872 923 940 942 975 939 911 971 942 937 1006 926 931 954 1042 957 1072 1038 1024 1142 1155 1136 1115 1204 1124 1140 1173 1101 1101 1056 1006 1000 1043 1028 951 964 1070 996 1018 983 1090 1062 1069 1004 1116 1135 1141 1142 1149 1207 1204 1226 1258 1292 1255 1213 1229 1195 1160 1145 1120 1145 1073 979 1082 1058 1040 1023 1054 960 993 1099 996 1053 1093 1069 1054 1150 1118 1110 1089 1122 1141 1114 1104 1089 1121 1040 1123 1081 1112 1047 990 1060 1038 1058 1097 980 1063 1092 1086 1091 1068 1113 1072 1117 1111 1137 1138 1089 1083 1091 1097 1100 1098 1152 1131 1121 1169 1146 1153 1126 1228 1185 1172 1127 1157 1202 1151 1198 1186 1229 1211 1244 1218 1234 1180 1221 1231 1243 1303 1277 1288 1232 1297 1294 1293 1292 1304 1292 1316 1300 1305 1381 1317 1269 1262 1250 1266 1289 1238 1169 1178 1258 1164 1228 1230 1184 1193 1176 1180 1172 1169 1208 1221 1154 1173 1132 1201 1197 1101 1163 1148 1190 1120 1097 1138 1134 1189 1114 1173 1147 1205 1232 1242 1303 1369 1382 1409 1452 1413 1375 1375 1341 1311 1203 1192 1166 1119 1110 1039 1083 1007 1018 981 988 1021 1007 1017 998 973 1032 1056 1046 1091 1041 1057 1116 1084 1099 1018 1033 1044 1025 961 1013 986 950 984 907 969 935 933 902 924 977 911 947 903 956 965 858 897 949 911 950 911 877 897 868 868 857 849 912 833 874 886 886 854 904 921 869 887 844 889 819 918 892 888 850 851 859 855 854 885 854 854 832 785 837 860 802 885 795 870 828 825 829 832 809 816 857 895 803 876 797 829 857 800 813 841 815 820 759 819 808 855 846 824 846 834 788 794 833 805 794 816 837 811 839 830 833 840 806 834 770 830 805 786 764 863 839 862 772 764 828 821 851 ; _cod_data_source_file vx3013sup1.cif _cod_data_source_block I _cod_database_code 2023519 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy Ca Ca 0.5043(6) 0.2451(4) 0.2506(4) 0.0201(11) Uiso 1.00000 B B1 0.691(3) 0.191(2) 0.5625(13) 0.035(6) Uiso 1.00000 B B2 0.243(3) 0.6607(19) 0.0545(13) 0.035(6) Uiso 1.00000 F F1 0.5011(13) 0.7110(10) 0.4168(9) 0.0358(13) Uiso 1.00000 F F2 0.0935(10) 0.7473(10) 0.4062(8) 0.0358(13) Uiso 1.00000 F F3 0.3373(14) -0.0207(10) 0.3737(6) 0.0358(13) Uiso 1.00000 F F4 0.6916(14) 0.1862(10) 0.4474(6) 0.0358(13) Uiso 1.00000 F F5 0.5952(10) 0.2388(10) 0.9128(8) 0.0358(13) Uiso 1.00000 F F6 1.0087(12) 0.7163(10) 0.0753(8) 0.0358(13) Uiso 1.00000 F F7 0.2509(14) 0.6727(11) 0.9334(6) 0.0358(13) Uiso 1.00000 F F8 0.2706(13) 0.4841(10) 0.1123(7) 0.0358(13) Uiso 1.00000 O O1 0.8042(15) 0.0218(12) 0.2488(12) 0.0490(17) Uiso 1.00000 O O2 0.2003(15) 0.3521(17) 0.3682(8) 0.0490(17) Uiso 1.00000 O O3 0.2527(18) 0.1006(12) 0.1263(9) 0.0490(17) Uiso 1.00000 O O4 0.7263(16) 0.5128(12) 0.2635(10) 0.0490(17) Uiso 1.00000 H H11 0.929(6) 0.083(5) 0.237(4) 0.05066 Uiso 1.00000 H H12 0.836(8) -0.066(8) 0.303(7) 0.05066 Uiso 1.00000 H H21 0.075(6) 0.370(11) 0.324(2) 0.05066 Uiso 1.00000 H H22 0.131(7) 0.327(14) 0.4374(14) 0.05066 Uiso 1.00000 H H31 0.344(10) 0.044(5) 0.090(4) 0.05066 Uiso 1.00000 H H32 0.184(14) 0.179(8) 0.077(3) 0.05066 Uiso 1.00000 H H41 0.609(6) 0.576(5) 0.280(4) 0.05066 Uiso 1.00000 H H42 0.809(10) 0.593(5) 0.217(7) 0.05066 Uiso 1.00000 loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca+2 15.63480 7.95180 8.43720 0.85370 -0.00740 0.60890 10.31160 25.99050 -14.87500 0.36410 1.28600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 B+3 0.88550 0.03653 0.65726 0.37565 1.01233 4.18135 0.34702 2.16388 0.04506 0.00800 0.00400 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 F-1 3.63220 3.51057 1.26064 0.94071 5.27756 14.73530 0.44226 47.34370 0.65340 0.06900 0.05300 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 O-2 4.75800 3.63700 0.00000 0.00000 7.83100 30.05000 0.00000 0.00000 1.59400 0.04700 0.03200 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 H 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.00304 0.00000 0.00000 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle F3 Ca F4 1_555 1_555 69.9(4) F3 Ca F7 1_555 2_666 138.3(5) F3 Ca F8 1_555 1_555 126.0(5) F3 Ca O1 1_555 1_555 75.9(5) F3 Ca O2 1_555 1_555 74.8(5) F3 Ca O3 1_555 1_555 71.9(5) F3 Ca O4 1_555 1_555 141.2(6) F4 Ca F7 1_555 2_666 122.1(5) F4 Ca F8 1_555 1_555 140.4(5) F4 Ca O1 1_555 1_555 74.5(5) F4 Ca O2 1_555 1_555 77.0(5) F4 Ca O3 1_555 1_555 140.9(3) F4 Ca O4 1_555 1_555 73.2(4) F7 Ca F8 2_666 1_555 72.9(4) F7 Ca O1 2_666 1_555 70.8(4) F7 Ca O2 2_666 1_555 143.9(6) F7 Ca O3 2_666 1_555 82.5(5) F7 Ca O4 2_666 1_555 73.3(5) F8 Ca O1 1_555 1_555 140.4(6) F8 Ca O2 1_555 1_555 74.2(5) F8 Ca O3 1_555 1_555 72.0(5) F8 Ca O4 1_555 1_555 78.1(5) O1 Ca O2 1_555 1_555 144.6(8) O1 Ca O3 1_555 1_555 88.3(6) O1 Ca O4 1_555 1_555 105.4(6) O2 Ca O3 1_555 1_555 101.1(7) O2 Ca O4 1_555 1_555 85.8(5) O3 Ca O4 1_555 1_555 146.0(7) F1 B1 F2 2_666 2_666 113.3(13) F1 B1 F3 2_666 2_656 107.9(12) F1 B1 F4 2_666 1_555 108.2(14) F2 B1 F3 2_666 2_656 108.5(12) F2 B1 F4 2_666 1_555 110.8(13) F3 B1 F4 2_656 1_555 108.1(12) F5 B2 F6 2_666 1_455 111.8(12) F5 B2 F7 2_666 1_554 111.4(14) F5 B2 F8 2_666 1_555 111.9(13) F6 B2 F7 1_455 1_554 104.2(13) F6 B2 F8 1_455 1_555 107.7(12) F7 B2 F8 1_554 1_555 109.5(11) H11 O1 H12 1_555 1_555 107(4) H21 O2 H22 1_555 1_555 100(4) H31 O3 H32 1_555 1_555 107(10) H41 O4 H42 1_555 1_555 101(4) O1 H11 O3 1_555 1_655 138(3) F2 H12 O1 1_645 1_555 151(5) O2 H21 O4 1_555 1_455 152(3) F2 H22 O2 2_566 1_555 170(2) F5 H31 O3 2_656 1_555 135(4) F6 H32 O3 2_665 1_555 156(4) F1 H41 O4 1_555 1_555 139(3) F6 H42 O4 1_555 1_555 161(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Ca F3 1_555 2.422(8) Ca F4 1_555 2.468(8) Ca F7 2_666 2.496(8) Ca F8 1_555 2.501(8) Ca O1 1_555 2.357(10) Ca O2 1_555 2.399(11) Ca O3 1_555 2.461(12) Ca O4 1_555 2.450(10) B1 F1 2_666 1.336(18) B1 F2 2_666 1.371(18) B1 F3 2_656 1.368(16) B1 F4 1_555 1.350(17) B2 F5 2_666 1.305(18) B2 F6 1_455 1.388(18) B2 F7 1_554 1.394(17) B2 F8 1_555 1.382(15) F1 F2 1_555 2.261(9) F1 F3 1_565 2.186(10) F1 F4 2_666 2.176(13) F2 F3 1_565 2.222(10) F2 F4 2_666 2.239(12) F3 F4 2_656 2.199(9) F5 F6 2_766 2.231(9) F5 F7 2_667 2.230(12) F5 F8 2_666 2.227(11) F6 F7 1_654 2.195(11) F6 F8 1_655 2.237(10) F7 F8 1_556 2.266(10) O1 H11 1_555 0.84(4) O1 H12 1_555 0.83(6) O2 H21 1_555 0.86(3) O2 H22 1_555 0.87(2) O3 H31 1_555 0.83(5) O3 H32 1_555 0.82(5) O4 H41 1_555 0.85(4) O4 H42 1_555 0.86(5) H11 H12 1_555 1.34(7) H21 H22 1_555 1.33(3) H31 H32 1_555 1.33(8) H41 H42 1_555 1.31(7) F1 H41 1_555 2.15(5) F2 H12 1_465 2.17(6) F2 H22 2_566 2.17(3) F5 H31 2_656 2.20(4) F6 H32 2_665 2.07(5) F6 H42 1_555 2.04(7) O3 H11 1_455 2.19(4) O4 H21 1_655 2.23(5) loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O1 H11 O3 1_655 0.84(4) 2.19(4) 2.859(14) 138(4) yes O1 H12 F2 1_645 0.83(7) 2.17(6) 2.925(14) 151(5) yes O2 H21 O4 1_455 0.86(3) 2.23(5) 3.015(13) 152(6) yes O2 H22 F2 2_566 0.88(2) 2.18(3) 3.041(12) 170(7) yes O3 H31 F5 2_656 0.83(5) 2.20(4) 2.847(12) 136(4) yes O3 H32 F6 2_665 0.82(5) 2.07(5) 2.845(13) 156(6) yes O4 H41 F1 . 0.85(4) 2.16(4) 2.848(13) 139(4) yes O4 H42 F6 . 0.86(6) 2.05(7) 2.873(13) 161(6) yes _cod_database_fobs_code 2023519