The first lead perrhenate crown ether complex [Pb(12-crown-4)(H2O)(ReO4)2]: from rotation of the ReO4 tetrahedra in the (3 + 1)D space using constrained Legendre functions to rotation in the 3D space
Charkin, Dmitri; Grishaev, Vasili; Kireev, Vadim; Volkov, Sergey; Arsent'ev, Maxim; Vorobiev, Stepan; Gosteva, Alevtina; Kompanchenko, Alena; Khasanov, Kirill; Krzhizhanovskaya, Maria; Aksenov, Sergey; Petříček, Václav; CrystEngComm 28 (2026) 1000–1007; doi:10.1039/D5CE01087J

data_7251492
_publ_section_title
;
 The first lead perrhenate crown ether complex
 [Pb(12-crown-4)(H2O)(ReO4)2]: from rotation of the ReO4 tetrahedra in the
 (3 + 1)D space using constrained Legendre functions to rotation in the 3D
 space
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1000
_journal_page_last               1007
_journal_paper_doi               10.1039/D5CE01087J
_journal_volume                  28
_journal_year                    2026
_chemical_formula_sum            'C8 H18 O13 Pb Re2'
_chemical_formula_weight         901.8
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2025-10-30 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.755(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9684(3)
_cell_length_b                   28.1002(13)
_cell_length_c                   7.9792(4)
_cell_measurement_reflns_used    4494
_cell_measurement_temperature    295.66
_cell_measurement_theta_max      30.77
_cell_measurement_theta_min      3.62
_cell_volume                     1755.27(14)
_computing_cell_refinement       'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 41.123a 64-bit (release 20-01-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_diffrn_ambient_temperature      295.66
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.75
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_unetI/netI     0.04
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10100
_diffrn_reflns_theta_full        25.56
_diffrn_reflns_theta_max         30.73
_diffrn_reflns_theta_min         3.39
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    23.385
_exptl_absorpt_correction_T_max  0.263
_exptl_absorpt_correction_T_min  0.069
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.4126
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.074
_refine_diff_density_max         5.31
_refine_diff_density_min         -2.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.8052
_refine_ls_goodness_of_fit_ref   1.6408
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    72
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4122
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.0486
_refine_ls_shift/su_mean         0.0029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.01F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0374
_refine_ls_wR_factor_ref         0.0406
_reflns_number_gt                2964
_reflns_number_total             4122
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d5ce01087j5.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C8 H18 O13 Pb1 Re2'
_cod_database_code               7251492
_jana_m40_file
;
   42    0    0    1    0
 0.680887 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Pb1       4  2     1.000000 0.760207 0.146452 0.122669
 0.024995 0.022401 0.036493-0.001123-0.004597-0.001203      0111111111
Re1       5  2     1.000000 0.581427 0.210682-0.314013
 0.028550 0.026284 0.037854-0.002421-0.004780 0.001978      0111111111
Re2       5  2     1.000000 0.502460 0.048427-0.245273
 0.052440 0.033486 0.038905-0.007224 0.001276-0.006435      0111111111
O1        3  2     1.000000 1.047015 0.199105 0.187823
 0.027614 0.023956 0.038965 0.000234-0.001337-0.002855      0111111111
O2        3  2     1.000000 0.892945 0.069511 0.276558
 0.042673 0.025283 0.052649 0.004508 0.001284 0.000365      0111111111
O3        3  2     1.000000 1.028906 0.111766 0.017485
 0.036344 0.023634 0.048471-0.003441 0.007755-0.002893      0111111111
O4        3  2     1.000000 0.911707 0.155268 0.446601
 0.039848 0.029384 0.032894-0.006094 0.004071 0.000195      0111111111
O5        3  2     1.000000 0.633070 0.268808-0.347410
 0.071925 0.028252 0.087489-0.008690-0.010168 0.027592      0111111111
O6        3  2     1.000000 0.405651 0.210818-0.220442
 0.055483 0.053106 0.087915-0.012119 0.022367-0.011517      0111111111
O7        3  2     1.000000 0.534221 0.099119 0.254548
 0.035872 0.120175 0.064196-0.017653 0.016891-0.004344      0111111111
O8        3  2     1.000000 0.530397 0.181739-0.502360
 0.068745 0.074891 0.059240 0.016749-0.018592-0.026434      0111111111
O9        3  2     1.000000 0.605877 0.084291-0.086677
 0.101402 0.073413 0.063211-0.039913-0.003660-0.023611      0111111111
O10       3  2     1.000000 0.751495 0.182831-0.184583
 0.045547 0.055026 0.042730 0.017899-0.004545 0.004527      0111111111
O11       3  2     1.000000 0.454669 0.077369-0.426953
 0.242686 0.203118 0.089793-0.133401-0.052820 0.053117      0111111111
O12       3  4     1.000000 0.344524 0.029595-0.216021
 0.424055 0.342727 0.091455-0.026378 0.078274-0.015155      0111111111
 1.013733 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000 0.000000                        0000
 0.000000 0.651232 0.000000 0.000000 0.148430 0.000000      010010
 0.000000 0.000000 0.036506 0.000000-0.009324 0.000000      001010
 0.000000 0.000000 0.000000                                 000
O13       3  4     1.000000 0.608904 0.005513-0.259795
 0.223146 0.307940 0.506871 0.014872-0.053191-0.116054      0111111111
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.012158-0.040894 0.159605 0.000000                        1110
 0.000000 0.000000 0.000000 0.000000 0.000000-0.608352      000001
-0.027612 0.050080-0.218067 1.462989 0.000000 0.000000      111100
 0.000000 0.455118 0.000000                                 010
C1        1  2     1.000000 0.984850 0.071743 0.449461
 0.066589 0.033263 0.049034 0.000229-0.005680 0.017798      0111111111
C2        1  2     1.000000 0.974755 0.041941 0.164460
 0.039565 0.019480 0.085184 0.003860 0.007176-0.003255      0111111111
C3        1  2     1.000000 1.147859 0.148270-0.008658
 0.032536 0.032553 0.042272-0.005649 0.000672 0.000900      0111111111
C4        1  2     1.000000 0.905746 0.111277 0.535483
 0.053529 0.040453 0.029833-0.004069-0.002314 0.006540      0111111111
C5        1  2     1.000000 1.067634 0.218723 0.357170
 0.045657 0.017384 0.056562-0.015106 0.000710-0.011271      0111111111
C6        1  2     1.000000 1.109336 0.070319 0.101569
 0.048610 0.034178 0.060823 0.018024 0.006232-0.000735      0111111111
C7        1  2     1.000000 1.197864 0.178109 0.152375
 0.029107 0.041801 0.038072-0.002504 0.005586 0.002516      0111111111
C8        1  2     1.000000 1.066344 0.181875 0.492019
 0.040836 0.044975 0.040298-0.017409-0.000469-0.006115      0111111111
H1c1      2  1     1.000000 1.102554 0.079070 0.449632
 0.062101 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c1      2  1     1.000000 0.971905 0.042186 0.506033
 0.062101 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c2      2  1     1.000000 0.891151 0.031399 0.069075
 0.058382 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c2      2  1     1.000000 1.025641 0.014217 0.223442
 0.058382 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c3      2  1     1.000000 1.096424 0.168367-0.101427
 0.043920 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c3      2  1     1.000000 1.248123 0.133849-0.037086
 0.043920 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c4      2  1     1.000000 0.789130 0.103451 0.538759
 0.051087 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c4      2  1     1.000000 0.965941 0.114645 0.650848
 0.051087 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c5      2  1     1.000000 0.978911 0.241554 0.361445
 0.049207 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c5      2  1     1.000000 1.172427 0.236406 0.381870
 0.049207 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c6      2  1     1.000000 1.195182 0.079855 0.196648
 0.058059 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c6      2  1     1.000000 1.157776 0.051649 0.021749
 0.058059 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c7      2  1     1.000000 1.247384 0.157919 0.245622
 0.043697 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c7      2  1     1.000000 1.275869 0.202630 0.132831
 0.043697 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c8      2  1     1.000000 1.162404 0.161018 0.495856
 0.051687 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c8      2  1     1.000000 1.068619 0.197206 0.599938
 0.051687 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1o7      2  1     1.000000 0.579960 0.078781 0.170581
 0.086929 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2o7      2  1     1.000000 0.518175 0.113085 0.359358
 0.086929 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
--------------------------   s.u. block   --------------------------------------
 0.000922 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Pb1                0.000000 0.000042 0.000014 0.000047
 0.000169 0.000215 0.000215 0.000149 0.000137 0.000165
Re1                0.000000 0.000048 0.000015 0.000052
 0.000193 0.000239 0.000234 0.000165 0.000155 0.000186
Re2                0.000000 0.000070 0.000018 0.000063
 0.000275 0.000284 0.000258 0.000228 0.000210 0.000220
O1                 0.000000 0.000745 0.000227 0.000803
 0.003188 0.003850 0.003798 0.002656 0.002693 0.003001
O2                 0.000000 0.000840 0.000252 0.000898
 0.003780 0.004049 0.004470 0.003196 0.003234 0.003502
O3                 0.000000 0.000785 0.000247 0.000873
 0.003479 0.003798 0.004224 0.003001 0.003003 0.003251
O4                 0.000000 0.000796 0.000243 0.000791
 0.003534 0.004040 0.003626 0.003045 0.002853 0.003103
O5                 0.000000 0.001095 0.000292 0.001149
 0.005455 0.004713 0.006545 0.004166 0.004585 0.004579
O6                 0.000000 0.001062 0.000315 0.001163
 0.005018 0.005925 0.006593 0.004189 0.004526 0.004968
O7                 0.000000 0.000765 0.000251 0.000492
 0.004279 0.009196 0.005607 0.004740 0.003834 0.005639
O8                 0.000000 0.001103 0.000365 0.001093
 0.005591 0.007059 0.005387 0.005030 0.004281 0.005022
O9                 0.000000 0.001282 0.000378 0.001132
 0.007304 0.007401 0.005828 0.005902 0.005019 0.005364
O10                0.000000 0.000888 0.000296 0.000915
 0.004076 0.005487 0.004291 0.003840 0.003257 0.004012
O11                0.000000 0.002443 0.000701 0.001646
 0.018847 0.019031 0.009574 0.015841 0.010392 0.010772
O12                0.000000 0.002526 0.000841 0.001692
 0.023857 0.020753 0.010144 0.010231 0.010925 0.010541
 0.161641 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000
 0.000000 0.076734 0.000000 0.000000 0.024441 0.000000
 0.000000 0.000000 0.011260 0.000000 0.001097 0.000000
 0.000000 0.000000 0.000000
O13                0.000000 0.002551 0.000666 0.003074
 0.019749 0.021295 0.033657 0.009193 0.016321 0.020300
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.002806 0.008578 0.037200 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.108179
 0.003990 0.011245 0.044237 0.243725 0.000000 0.000000
 0.000000 0.083837 0.000000
C1                 0.000000 0.001517 0.000418 0.001356
 0.007359 0.006755 0.006960 0.005827 0.005583 0.005636
C2                 0.000000 0.001270 0.000381 0.001601
 0.005687 0.005833 0.008806 0.004601 0.005634 0.005739
C3                 0.000000 0.001159 0.000358 0.001286
 0.004731 0.006087 0.005734 0.004488 0.004140 0.004914
C4                 0.000000 0.001339 0.000399 0.001279
 0.006232 0.006653 0.005490 0.005469 0.004561 0.004998
C5                 0.000000 0.001299 0.000364 0.001361
 0.005744 0.005371 0.006839 0.004558 0.004862 0.004918
C6                 0.000000 0.001375 0.000394 0.001427
 0.006162 0.006725 0.007428 0.005334 0.005307 0.005814
C7                 0.000000 0.001163 0.000378 0.001214
 0.004619 0.006598 0.005698 0.004530 0.004052 0.004930
C8                 0.000000 0.001277 0.000411 0.001324
 0.005511 0.007120 0.005993 0.005223 0.004576 0.005388
H1c1               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c1               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c2               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c2               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c3               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c3               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c4               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c4               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c5               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c5               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c6               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c6               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c7               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c7               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c8               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c8               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1o7               0.000000 0.000000 0.000000 0.000000
 0.000017 0.000000 0.000000 0.000000 0.000000 0.000000
H2o7               0.000000 0.000000 0.000000 0.000000
 0.000017 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
--------------------------   Fourier maxima   ----------------------------------
    1    1    1
Max1      1  1     1.000000 0.760220 0.146956 0.118789      000  0  0  0
     5.32     1.18
Max2      1  1     1.000000 0.352371 0.790197 0.369108      000  0  0  0
     2.68     0.79
Max3      1  1     1.000000 0.426562 0.790293 0.310320      000  0  0  0
     2.93     0.77
Max4      1  1     1.000000 0.685075 0.351521 0.696294      000  0  0  0
     2.54     0.73
Max5      1  1     1.000000 0.511647 0.386789 0.733505      000  0  0  0
     2.20     0.71
Max6      1  1     1.000000 0.600326 0.291926 0.064582      000  0  0  0
     2.38     0.66
Max7      1  1     1.000000 0.447739 0.548919 0.839658      000  0  0  0
     1.87     0.66
Max8      1  1     1.000000 0.498198 0.450885 0.266831      000  0  0  0
     2.21     0.63
Max9      1  1     1.000000 0.763025 0.354787 0.752751      000  0  0  0
     1.41     0.57
Max10     1  1     1.000000 0.399589 0.451059 0.316886      000  0  0  0
     1.56     0.53
Max11     1  1     1.000000 0.619273 0.213506 0.794656      000  0  0  0
     1.86     0.52
Max12     1  1     1.000000 0.860403 0.359840 0.575556      000  0  0  0
     1.56     0.49
Max13     1  1     1.000000 0.244273 0.692949 0.368336      000  0  0  0
     1.63     0.48
Max14     1  1     1.000000 0.788949 0.353614 0.488218      000  0  0  0
     1.91     0.45
Max15     1  1     1.000000 0.176089 0.706078 0.423099      000  0  0  0
     1.52     0.45
Max16     1  1     1.000000 0.490062 0.210250 0.753273      000  0  0  0
     1.60     0.44
Max17     1  1     1.000000 0.172538 0.541101 0.325233      000  0  0  0
     1.32     0.39
Max18     1  1     1.000000 0.453865 0.661173 0.782038      000  0  0  0
     1.35     0.39
Max19     1  1     1.000000 0.576930 0.959307 0.063164      000  0  0  0
     1.17     0.39
Max20     1  1     1.000000 0.730018 0.793545 0.676948      000  0  0  0
     1.29     0.38
Max21     1  1     1.000000 0.896499 0.145450 0.209608      000  0  0  0
     1.41     0.38
Max22     1  1     1.000000 0.435837 0.216167 0.643927      000  0  0  0
     1.16     0.37
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Max209    1  1     1.000000 0.748051 0.335332 0.057967      000  0  0  0
     0.97     0.19
Max210    1  1     1.000000 0.688640 0.128071 0.911071      000  0  0  0
     0.84     0.19
Max211    1  1     1.000000 0.834293 0.300921 0.050000      000  0  0  0
     0.90     0.19
Max212    1  1     1.000000 0.699909 0.904720 0.112452      000  0  0  0
     0.96     0.19
Max213    1  1     1.000000 0.425601 0.428722 0.049506      000  0  0  0
     0.83     0.19
Max214    1  1     1.000000 0.899821 0.169194 0.962408      000  0  0  0
     1.13     0.19
Max215    1  1     1.000000 0.807583 0.793783 0.850794      000  0  0  0
     0.84     0.19
Max216    1  1     1.000000 0.123949 0.155269 0.472858      000  0  0  0
     1.02     0.19
Max217    1  1     1.000000 0.279859 0.261528 0.229063      000  0  0  0
     0.95     0.19
Max218    1  1     1.000000 0.023555 0.572366 0.378065      000  0  0  0
     0.86     0.19
Max219    1  1     1.000000 0.136370 0.574765 0.359875      000  0  0  0
     0.94     0.19
Max220    1  1     1.000000 0.650332 0.490644 0.367577      000  0  0  0
     1.09     0.19
Max221    1  1     1.000000 0.544274 0.608708 0.891620      000  0  0  0
     0.95     0.19
Max222    1  1     1.000000 0.512936 0.378553 0.534248      000  0  0  0
     0.96     0.19
Max223    1  1     1.000000 0.130613 0.469257 0.962451      000  0  0  0
     0.94     0.18
Max224    1  1     1.000000 0.680608 0.868004 0.903372      000  0  0  0
     0.91     0.18
Max225    1  1     1.000000 0.964306 0.781482 0.375324      000  0  0  0
     0.95     0.18
Max226    1  1     1.000000 0.070709 0.924539 0.364753      000  0  0  0
     0.99     0.18
Max227    1  1     1.000000 0.032214 0.229195 0.209946      000  0  0  0
     0.99     0.18
Max228    1  1     1.000000 0.277165 0.128927 0.227516      000  0  0  0
     0.96     0.18
Max229    1  1     1.000000 0.247631 0.077467-0.003014      000  0  0  0
     0.93     0.18
Max230    1  1     1.000000 0.911345 0.245791 0.473040      000  0  0  0
     0.89     0.17
Max231    1  1     1.000000 0.370861 0.587156 0.837011      000  0  0  0
     0.96     0.17
Max232    1  1     1.000000 0.146261 0.402579 0.521979      000  0  0  0
     0.88     0.17
Max233    1  1     1.000000 0.925866 0.488334 0.229711      000  0  0  0
     0.90     0.17
Max234    1  1     1.000000 0.077876 0.116558 0.424471      000  0  0  0
     0.95     0.17
Max235    1  1     1.000000 0.211328 0.646923 0.836985      000  0  0  0
     1.04     0.17
Max236    1  1     1.000000 0.930601 0.815096 0.414863      000  0  0  0
     1.00     0.17
Max237    1  1     1.000000 0.438581 0.096714 0.484203      000  0  0  0
     0.83     0.16
Max238    1  1     1.000000 0.863950 0.489754 0.699659      000  0  0  0
     0.84     0.16
Max239    1  1     1.000000 0.003116 0.457102 0.580612      000  0  0  0
     0.85     0.16
Max240    1  1     1.000000 0.086736 0.003475 0.014559      000  0  0  0
     0.87     0.16
Max241    1  1     1.000000 0.807053 0.228497 0.487751      000  0  0  0
     1.00     0.16
Max242    1  1     1.000000 0.900210 0.906371 0.475120      000  0  0  0
     0.87     0.15
Max243    1  1     1.000000 0.659897 0.494356 0.108978      000  0  0  0
     0.98     0.15
Max244    1  1     1.000000 0.776858 0.886372 0.896884      000  0  0  0
     0.94     0.14
Max245    1  1     1.000000 0.767339 0.506044 0.063560      000  0  0  0
     0.87     0.14
Max246    1  1     1.000000 0.218989 0.765907 0.372895      000  0  0  0
     1.04     0.13
Max247    1  1     1.000000 0.394504 0.911241 0.458657      000  0  0  0
     0.86     0.11
;
_jana_m50_file
;
Version Jana2020
title
cell 7.9684 28.1002 7.9792 90 100.7549 90
esdcell 0.0003 0.0013 0.0004 0 0.003 0
spgroup P21/c 14 22
lattice P
symmetry x y z
symmetry -x y+1/2 -z+1/2
symmetry -x -y -z
symmetry x -y+1/2 z+1/2
unitsnumb 4
atlist C8 H18 O13 Pb Re2
formtab -62
atom C atradius 0.77 color 128073041 donor 0 acceptor 0
atom H atradius 0.46 color 255204204 donor 0 acceptor 0
atom O atradius 0.74 color 254003000 donor 1 acceptor 1
atom Pb atradius 1.75 color 82083091 donor 0 acceptor 0
atom Re atradius 1.37 color 179176142 donor 0 acceptor 0
roundmethod 1 autrefkeys 1
end
*******************************************************************************
refine
  fsquare 0 wilsonmod 0
  cycles 100 damp 0.03
  restric O7 12 H1O7 H2O7
  fixed xyz H1O7
  fixed xyz H2O7
  fixed value 0 d1111[o12]
  fixed value 0 d1113[o12]
  fixed value 0 d1122[o12]
  fixed value 0 d1133[o12]
  fixed value 0 d1222[o12]
  fixed value 0 d1223[o12]
  fixed value 0 d1333[o12]
  fixed value 0 d2223[o12]
  fixed value 0 d2233[o12]
  fixed value 0 d2333[o12]
  fixed value 0 d3333[o12]
  fixed value 0 d1111[O13]
  fixed value 0 d1112[O13]
  fixed value 0 d1122[O13]
  fixed value 0 d3333[O13]
  fixed value 0 d1113[O13]
  fixed value 0 d1123[O13]
  fixed value 0 c111[O13]
  fixed value 0 c112[O13]
  fixed value 0 c113[O13]
  fixed value 0 c133[O13]
  fixed value 0 c333[O13]
  fixed value 0 c112[o12]
  fixed value 0 c123[o12]
  fixed value 0 c133[o12]
  fixed value 0 c222[o12]
  fixed value 0 c223[o12]
  fixed value 0 c233[o12]
  fixed value 0 c333[o12]
  fixed value 0 c122[o12]
  fixed value 0 c111[O11]
  fixed value 0 c113[O11]
  fixed value 0 c122[O11]
  fixed value 0 c123[O11]
  fixed value 0 c222[O11]
  fixed value 0 c223[O11]
  fixed value 0 c233[O11]
  fixed value 0 c112[O11]
  fixed value 0 c333[O11]
  fixed value 0 C122[O13]
  fixed value 0 C123[O13]
  fixed value 0 C113[O12]
  fixed value 0 D2223[O13]
  fixed value 0 D2222[O13]
  fixed value 0 D2233[O13]
  distfix 0.987 0.001 O7 H1O7;
  distfix 0.943 0.001 O7 H2O7;
  keep hydro tetrahed C8 2 2 O4 C5 0.96 H1C8 H2C8
  keep ADP riding C8 1.2 H1C8 H2C8
  keep hydro tetrahed C5 2 2 O1 C8 0.96 H1C5 H2C5
  keep ADP riding C5 1.2 H1C5 H2C5
  keep hydro tetrahed C7 2 2 O1 C3 0.96 H1C7 H2C7
  keep ADP riding C7 1.2 H1C7 H2C7
  keep hydro tetrahed C3 2 2 O3 C7 0.96 H1C3 H2C3
  keep ADP riding C3 1.2 H1C3 H2C3
  keep hydro tetrahed C6 2 2 O3 C2 0.96 H1C6 H2C6
  keep ADP riding C6 1.2 H1C6 H2C6
  keep hydro tetrahed C2 2 2 O2 C6 0.96 H1C2 H2C2
  keep ADP riding C2 1.2 H1C2 H2C2
  keep hydro tetrahed C1 2 2 O2 C4 0.96 H1C1 H2C1
  keep ADP riding C1 1.2 H1C1 H2C1
  keep hydro tetrahed C4 2 2 O4 C1 0.96 H1C4 H2C4
  keep ADP riding C4 1.2 H1C4 H2C4
  keep ADP riding O7 1.2 H1O7
  keep ADP riding O7 1.2 H2O7
end refine
fourier
  maptype 6
end fourier
dist
  angles 1 expdmax 45
end dist
contour
  plane Plane#1
  pntplane 1 Re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 11 11 11
  shfplane 5.5 5.5 5.5
  endplane
  plane Plane#2
  pntplane 1 Re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.03
  scpplane 9 9 9
  shfplane 4.5 4.5 4.5
  endplane
  plane Plane#3
  pntplane 1 Re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 8 8 8
  shfplane 4 4 4
  endplane
  plane Plane#4
  pntplane 1 Re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 8 8 8
  shfplane 4 4 4
  endplane
  plane Plane#5
  pntplane 1 Re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.03
  scpplane 8 8 8
  shfplane 4 4 4
  endplane
  plane Plane#6
  pntplane 1 Re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 8 8 8
  shfplane 4 4 4
  endplane
  plane Plane#7
  pntplane 1 Re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 8 8 8
  shfplane 4 4 4
  endplane
  plane Plane#8
  pntplane 1 Re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 8 8 8
  shfplane 4 4 4
  endplane
  plane Plane#9
  pntplane 1 Re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 8 8 8
  shfplane 4 4 4
  endplane
  plane Plane#10
  pntplane 1 Re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 8 8 8
  shfplane 4 4 4
  endplane
  plane Plane#11
  pntplane 1 Re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 8 8 8
  shfplane 4 4 4
  endplane
  plane Plane#12
  pntplane 1 Re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 8 8 8
  shfplane 4 4 4
  endplane
  plane Plane#13
  pntplane 1 Re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 8 8 8
  shfplane 4 4 4
  endplane
  plane Plane#14
  pntplane 1 Re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 8 8 8
  shfplane 4 4 4
  endplane
  plane Plane#15
  pntplane 1 Re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 8 8 8
  shfplane 4 4 4
  endplane
  plane Plane#16
  pntplane 1 Re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 8 8 8
  shfplane 4 4 4
  endplane
  plane Plane#17
  pntplane 1 Re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 8 8 8
  shfplane 4 4 4
  endplane
  plane Plane#18
  pntplane 1 re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 8 8 8
  shfplane 4 4 4
  endplane
  plane Plane#19
  pntplane 1 re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 8 8 8
  shfplane 4 4 4
  endplane
  plane Plane#20
  pntplane 1 re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 8 8 8
  shfplane 4 4 4
  drawatom Re2 Default 2
  drawatom O12 Default 2
  drawatom O13 Default 2
  drawatom O11 Default 2
  drawatom O9 Default 2
  endplane
  plane Plane#21
  pntplane 1 re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 8 8 8
  shfplane 4 4 4
  endplane
  plane Plane#22
  pntplane 1 re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 8 8 8
  shfplane 4 4 4
  drawatom Re2 Default 2
  drawatom O12 Default 2
  drawatom O13 Default 2
  drawatom O11 Default 2
  drawatom O9 Default 2
  endplane
  plane Plane#23
  pntplane 1 re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 8 8 8
  shfplane 4 4 4
  drawatom Re2 Default 2
  drawatom O13 Default 2
  drawatom O12 Default 2
  drawatom O11 Default 2
  drawatom O9 Default 2
  endplane
  plane Plane#24
  pntplane 1 re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.02
  scpplane 7 7 7
  shfplane 3.5 3.5 3.5
  drawatom Re2 Default 2
  drawatom O12 Default 2
  drawatom O13 Default 2
  drawatom O11 Default 2
  drawatom O9 Default 2
  endplane
  plane Plane#25
  pntplane 1 re2
  pntplane 2 1 0 0
  pntplane 2 0 1 0
  dltplane 0.05
  scpplane 9 9 9
  shfplane 4.5 4.5 4.5
  drawatom Re2 Default 2
  drawatom O12 Default 2
  drawatom O13 Default 2
  drawatom O11 Default 2
  endplane
  plane Plane#26
    pntplane 1 Re2
    pntplane 2 1 0 0
    pntplane 2 0 1 0
    dltplane 0.02
    scpplane 5 5 5
    shfplane 2.5 2.5 2.5
    drawatom O11 Default 2
    drawatom Re2 Default 2
  endplane
end contour
;