#------------------------------------------------------------------------------
#$Date: 2023-05-06 13:44:56 +0300 (Sat, 06 May 2023) $
#$Revision: 283578 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/27/2022714.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_2022714
loop_
_publ_author_name
'Vinaya, ?'
'Basavaraju, Yeriyur B.'
'Yathirajan, Hemmige S.'
'Parkin, Sean'
_publ_section_title
;
Syntheses and crystal structures of four
4-(4-meth-oxy-phen-yl)piperazin-1-ium salts: tri-fluoro-acetate,
2,3,4,5,6-penta-fluoro-benzoate, 4-iodo-benzoate, and a polymorph with
4-methyl-benzoate.
;
_journal_coeditor_code VM2279
_journal_issue 'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 380
_journal_page_last 385
_journal_paper_doi 10.1107/S2056989023002529
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac 'C11 H17 N2 O +, C7 F5 O2 -, H2 O'
_chemical_formula_moiety 'C11 H17 N2 O +, C7 F5 O2 -, H2 O'
_chemical_formula_sum 'C18 H19 F5 N2 O4'
_chemical_formula_weight 422.35
_chemical_name_systematic
;
4-(4-Methoxyphenyl)piperazin-1-ium 2,3,4,5,6-pentafluorobenzoate monohydrate
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method 'SHELXL-2019/2 and CIFFIX'
_cell_angle_alpha 90
_cell_angle_beta 101.4940(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 16.9733(7)
_cell_length_b 8.3512(4)
_cell_length_c 13.2980(4)
_cell_measurement_reflns_used 9821
_cell_measurement_temperature 90.0(2)
_cell_measurement_theta_max 27.50
_cell_measurement_theta_min 2.90
_cell_volume 1847.16(13)
_computing_cell_refinement
;
APEX3 (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
APEX3 (Bruker, 2016)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008),
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
SHELX (Sheldrick, 2008) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 90.0(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type 'Bruker D8 Venture dual source'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0308
_diffrn_reflns_av_unetI/netI 0.0184
_diffrn_reflns_limit_h_max 22
_diffrn_reflns_limit_h_min -22
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 30724
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.504
_diffrn_reflns_theta_min 2.897
_diffrn_source microsource
_exptl_absorpt_coefficient_mu 0.140
_exptl_absorpt_correction_T_max 0.971
_exptl_absorpt_correction_T_min 0.919
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.519
_exptl_crystal_description 'colourless block'
_exptl_crystal_F_000 872
_exptl_crystal_size_max 0.300
_exptl_crystal_size_mid 0.290
_exptl_crystal_size_min 0.140
_refine_diff_density_max 0.337
_refine_diff_density_min -0.185
_refine_ls_extinction_coef 0.0073(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2019/2 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref 1.029
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 280
_refine_ls_number_reflns 4238
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.029
_refine_ls_R_factor_all 0.0353
_refine_ls_R_factor_gt 0.0308
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.7353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0792
_refine_ls_wR_factor_ref 0.0825
_reflns_number_gt 3793
_reflns_number_total 4238
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file vm2279sup1.cif
_cod_data_source_block II
_cod_depositor_comments
'Adding full bibliography for 2022713--2022716.cif.'
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2022714
_cod_database_fobs_code 2022714
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.959
_shelx_estimated_absorpt_t_max 0.981
_shelx_hkl_file
;
2 0 0 938.392 24.7395 1
-2 0 0 939.045 24.9064 1
3 0 0 0.09044 0.24444 3
3 0 0 0.01006 0.30491 4
-3 0 0 0.17695 0.31540 4
5 0 0 1.60560 0.76754 4
5 0 0 0.63004 0.51573 6
5 0 0 0.32422 0.39834 3
-5 0 0 0.95614 0.77006 4
5 0 0 0.74530 0.23849 5
6 0 0 3709.11 92.8558 3
6 0 0 3768.88 93.5470 6
7 0 0 0.46792 0.60863 6
7 0 0 -0.2809 0.43574 3
7 0 0 1.16381 0.75134 2
-7 0 0 0.54399 0.82138 4
7 0 0 1.25787 1.02201 4
7 0 0 1.56890 0.40821 5
8 0 0 108.397 4.93129 6
8 0 0 107.568 4.33264 3
8 0 0 109.526 5.40935 4
-8 0 0 107.082 5.50783 4
8 0 0 113.815 5.46668 2
8 0 0 108.843 3.63810 5
9 0 0 0.82587 0.47849 5
9 0 0 0.97583 0.68621 3
-9 0 0 1.42496 1.12728 4
9 0 0 1.48922 1.14722 2
9 0 0 2.12598 1.02830 6
9 0 0 0.97006 1.00441 4
10 0 0 202.108 6.41238 5
-10 0 0 203.098 9.00646 4
10 0 0 207.805 7.07074 3
10 0 0 216.402 9.01819 2
10 0 0 202.079 8.73375 4
10 0 0 198.394 7.95057 6
11 0 0 13.9980 2.48839 2
11 0 0 11.2682 1.28956 5
11 0 0 8.46869 1.79472 6
-11 0 0 7.50995 2.10363 4
12 0 0 192.484 6.68083 3
12 0 0 179.014 8.93371 2
12 0 0 183.475 7.87605 6
13 0 0 13.3723 1.66631 3
13 0 0 9.24702 2.43157 2
13 0 0 13.6337 2.41482 6
13 0 0 9.07167 1.48271 5
14 0 0 24.6900 2.18108 5
14 0 0 21.3888 2.13161 3
14 0 0 28.2565 3.93385 2
14 0 0 28.1555 3.14245 6
15 0 0 1.79797 0.98054 3
15 0 0 1.73196 1.10197 5
15 0 0 1.32552 1.99603 2
16 0 0 -0.6471 1.09164 5
16 0 0 4.34083 2.44344 2
16 0 0 2.39813 0.93843 3
16 0 0 0.98747 2.09283 6
16 0 0 1.59461 0.76862 3
0 -1 0 0.26980 0.19113 2
0 1 0 0.31410 0.25012 3
0 1 0 -0.0498 0.19029 2
0 1 0 0.34161 0.22150 5
1 -1 0 137.499 4.46240 3
-1 -1 0 141.128 4.06662 4
1 -1 0 144.894 4.13835 5
-1 -1 0 143.757 3.97814 2
-1 -1 0 139.111 3.96521 3
1 -1 0 134.292 4.35462 2
1 -1 0 130.575 4.22394 5
-1 1 0 139.882 4.38023 2
-1 1 0 142.013 3.77472 6
-1 1 0 138.673 4.24934 5
1 1 0 139.673 3.99151 3
-1 1 0 138.006 4.06242 5
-1 1 0 137.280 4.47900 3
1 1 0 140.466 3.99426 2
2 -1 0 2781.65 72.0095 1
-2 -1 0 2685.29 69.8146 1
-2 1 0 2656.59 72.0295 1
-3 1 0 5147.71 132.707 1
4 -1 0 1381.59 36.4258 3
4 -1 0 1411.91 35.7336 5
4 -1 0 1386.06 35.1147 6
4 -1 0 1403.53 36.6976 2
-4 1 0 1463.23 34.9312 5
4 1 0 1414.82 36.7383 6
5 -1 0 932.233 23.8030 5
-5 -1 0 962.715 25.2717 4
5 -1 0 975.279 25.4080 4
5 -1 0 929.328 23.8950 6
5 -1 0 954.132 25.5854 2
5 -1 0 898.070 25.0342 3
5 1 0 934.867 25.4800 6
5 1 0 947.986 25.1016 4
5 1 0 886.117 23.1466 3
6 -1 0 708.231 20.3192 4
-6 -1 0 716.240 20.2541 4
6 -1 0 712.864 18.8237 6
6 -1 0 720.835 18.5355 5
6 -1 0 725.195 19.9683 3
6 -1 0 724.418 20.5703 2
6 1 0 701.057 17.9496 3
6 1 0 705.740 20.0448 4
6 1 0 707.643 20.3680 6
7 -1 0 162.519 6.78483 4
7 -1 0 164.610 6.38654 3
-7 -1 0 171.725 6.90020 4
7 -1 0 162.915 5.60145 6
7 -1 0 170.173 5.28215 5
7 1 0 165.433 4.75162 3
7 1 0 165.501 4.75935 5
7 1 0 173.578 6.82782 4
7 1 0 167.633 6.84467 6
8 -1 0 0.79796 0.87797 4
8 -1 0 0.42114 0.56562 6
8 -1 0 0.62116 0.87242 2
8 -1 0 0.36878 0.72753 3
-8 -1 0 -0.2457 0.75657 4
8 -1 0 0.56070 0.45609 5
8 1 0 0.98633 0.39071 5
8 1 0 1.16972 0.42144 3
8 1 0 -0.4939 0.77136 4
8 1 0 0.29507 0.72255 6
-9 -1 0 311.964 11.7544 4
9 -1 0 314.862 10.8781 3
9 -1 0 345.093 12.0093 4
9 -1 0 335.313 12.1571 2
9 -1 0 327.732 10.1959 6
9 -1 0 352.132 9.71106 5
9 1 0 332.597 9.20802 5
9 1 0 327.390 11.6479 6
9 1 0 312.344 11.4882 4
9 1 0 317.352 8.84438 3
10 -1 0 300.860 9.52452 6
10 -1 0 294.397 11.5299 2
10 -1 0 272.224 9.91098 3
-10 -1 0 289.570 11.3426 4
10 -1 0 290.794 8.85624 5
10 -1 0 294.233 11.2265 4
10 1 0 284.146 10.9558 4
10 1 0 283.996 7.90207 3
10 1 0 286.289 10.8848 6
10 1 0 292.531 8.46479 5
11 -1 0 2.60917 1.21392 3
11 -1 0 1.26561 1.50842 4
11 -1 0 1.29622 0.80693 5
11 -1 0 1.08410 1.30596 2
-11 -1 0 0.44412 1.11476 4
11 1 0 0.87238 1.23372 2
11 1 0 2.06967 1.58464 6
11 1 0 2.04823 0.71799 5
11 1 0 2.64325 0.55654 3
11 1 0 1.66847 0.51246 3
12 -1 0 95.5868 4.32311 5
12 -1 0 102.109 6.62132 2
12 -1 0 98.2917 4.73836 6
12 -1 0 97.5988 5.04738 3
-12 -1 0 100.579 6.47282 4
12 1 0 99.6875 6.09703 2
12 1 0 94.0841 5.73510 6
12 1 0 99.5983 4.02381 5
12 1 0 93.7993 6.09406 4
13 -1 0 1.33104 1.08603 6
13 -1 0 1.45964 1.54206 2
13 -1 0 1.66926 1.25003 3
13 -1 0 1.16018 0.84657 5
-13 -1 0 2.80313 1.98861 4
13 1 0 1.98575 0.86601 5
13 1 0 5.25346 2.05601 6
13 1 0 0.70231 1.46392 2
14 -1 0 50.8532 3.75043 3
14 -1 0 55.5968 3.53321 5
14 -1 0 46.6528 3.55086 6
-14 -1 0 63.1496 5.58244 4
14 -1 0 54.3928 5.39693 2
14 1 0 57.4908 4.89629 6
14 1 0 59.8996 5.22557 2
14 1 0 56.2315 3.16865 5
15 -1 0 4.56503 1.48754 5
15 -1 0 4.83320 1.68696 3
15 -1 0 1.02448 2.12245 2
15 -1 0 0.33606 1.43041 6
15 1 0 0.90628 1.04505 5
15 1 0 3.89796 2.10390 2
16 -1 0 26.0758 3.88943 3
16 -1 0 18.7850 2.70781 5
16 -1 0 19.6971 3.92999 6
16 -1 0 21.5477 4.00134 2
16 1 0 27.1831 2.59630 5
16 1 0 22.3705 3.90492 2
0 -2 0 22.7973 1.46179 2
0 -2 0 19.6903 1.53320 3
0 2 0 20.9941 1.45604 2
0 2 0 20.3795 1.49528 5
0 2 0 20.9511 1.56575 3
0 2 0 27.4564 1.60600 6
1 -2 0 256.073 7.86109 2
1 -2 0 249.445 7.52203 5
-1 -2 0 252.860 7.34749 2
1 -2 0 246.391 8.00185 3
-1 -2 0 260.772 7.58945 3
1 2 0 254.872 7.43953 2
-1 2 0 251.404 7.78056 5
1 2 0 251.074 7.58438 5
-1 2 0 256.813 7.86167 2
-1 2 0 254.675 7.26035 6
1 2 0 253.189 7.59853 3
-1 2 0 237.425 7.41049 5
1 2 0 253.156 7.92253 6
2 -2 0 818.358 21.7810 5
-2 -2 0 824.675 21.3837 3
2 -2 0 838.633 22.4209 2
2 -2 0 841.964 22.6077 3
2 2 0 842.181 22.5583 6
-2 2 0 845.867 22.3921 2
-2 2 0 832.603 21.6231 5
-2 2 0 784.278 20.9265 6
-2 2 0 797.246 21.9679 5
2 2 0 875.878 21.5713 2
3 -2 0 252.105 8.45480 2
-3 -2 0 250.500 7.77054 4
3 -2 0 247.037 7.65164 5
-3 -2 0 253.768 6.92509 3
3 -2 0 263.791 8.61689 3
-3 2 0 286.227 7.53554 5
3 2 0 243.577 8.49011 6
-3 2 0 245.490 8.31853 2
3 2 0 250.642 7.73140 4
-3 2 0 242.948 7.78391 5
3 2 0 248.430 7.40485 2
-4 -2 0 895.943 22.2685 3
4 -2 0 887.499 24.7781 3
4 -2 0 920.210 23.6382 5
4 -2 0 886.211 24.8103 2
-4 -2 0 945.924 24.6412 4
4 2 0 871.019 23.9015 4
4 2 0 884.435 24.9150 6
-4 2 0 909.957 23.6562 5
4 2 0 885.529 23.4311 2
-4 2 0 901.697 23.1065 5
-4 2 0 902.001 24.6974 2
5 -2 0 1.57955 0.76854 3
5 -2 0 2.01434 0.90147 2
5 -2 0 1.14359 0.55688 5
-5 2 0 0.80811 0.48007 5
5 2 0 1.50762 0.73785 4
5 2 0 2.67840 1.08948 6
-5 2 0 1.28059 0.42178 5
-5 2 0 1.10672 0.78143 2
5 2 0 0.85645 0.41023 5
6 -2 0 28.8726 2.48870 4
6 -2 0 27.2296 2.43201 3
-6 -2 0 25.5730 2.23982 4
6 -2 0 29.6196 1.90764 5
6 2 0 28.1919 2.29542 4
-6 2 0 28.7062 1.49028 5
6 2 0 29.0447 2.60676 6
-6 2 0 27.4243 1.30095 5
6 2 0 28.0435 1.50594 5
7 -2 0 7.23570 1.87525 2
7 -2 0 5.64738 0.52751 6
7 -2 0 6.53423 1.57822 4
7 -2 0 6.92541 1.66926 3
7 -2 0 6.86091 1.07188 5
-7 -2 0 5.71620 1.41882 4
7 2 0 8.33131 1.87608 6
7 2 0 5.43381 0.77584 5
7 2 0 8.69441 1.50546 4
8 -2 0 324.834 11.7551 4
8 -2 0 344.257 10.2822 5
8 -2 0 337.313 12.3671 2
8 -2 0 332.137 8.99229 6
8 -2 0 328.846 11.6245 3
-8 -2 0 326.942 11.6739 4
8 2 0 344.622 12.2868 6
8 2 0 340.845 11.5361 4
8 2 0 335.685 9.50770 5
9 -2 0 32.5495 1.63072 6
9 -2 0 36.5503 3.12941 3
9 -2 0 35.3031 2.68052 5
9 -2 0 33.5656 3.34395 2
9 -2 0 28.4258 2.97183 4
-9 -2 0 32.2963 3.12117 4
9 2 0 32.0565 2.98752 4
9 2 0 31.6600 1.85315 5
9 2 0 28.9206 3.16787 6
10 -2 0 97.6198 4.32643 5
-10 -2 0 84.3142 5.48718 4
10 -2 0 87.4362 3.29690 6
10 -2 0 93.0594 6.04639 2
10 -2 0 86.6629 5.09281 3
10 -2 0 89.5940 5.48501 4
10 2 0 101.901 5.86102 6
10 2 0 84.6079 3.57898 5
10 2 0 90.3557 5.27847 4
11 -2 0 35.5908 3.36835 3
11 -2 0 33.2523 3.49981 4
11 -2 0 31.9009 2.55488 5
11 -2 0 31.4423 1.84384 6
11 -2 0 32.2413 3.73085 2
-11 -2 0 40.2639 3.93093 4
11 2 0 31.1212 2.10286 5
11 2 0 31.5436 3.37870 4
-12 -2 0 26.2060 3.47963 4
12 -2 0 21.5571 2.84395 3
12 -2 0 24.7027 1.70705 6
12 -2 0 22.8560 2.33698 5
12 -2 0 30.4875 3.76364 2
12 2 0 21.0794 1.86926 5
12 2 0 21.3186 3.41960 6
12 2 0 31.0109 3.85361 4
13 -2 0 41.2780 4.52548 2
13 -2 0 43.3872 2.30518 6
-13 -2 0 39.7070 4.44903 4
13 -2 0 41.0933 3.78505 3
13 -2 0 40.1206 3.15556 5
13 2 0 44.6194 2.72183 5
13 2 0 49.8961 4.28434 2
14 -2 0 26.8369 1.85955 6
-14 -2 0 24.3881 3.86349 4
14 -2 0 25.8236 4.05626 2
14 -2 0 30.2541 2.97614 5
14 2 0 26.0525 2.24334 5
14 2 0 31.0084 3.89763 2
15 -2 0 37.2774 3.99245 3
15 -2 0 37.2473 5.18010 2
15 -2 0 39.6225 2.14989 6
-15 -2 0 35.5608 4.76715 4
15 -2 0 44.2588 3.62258 5
15 2 0 39.2066 4.55529 2
15 2 0 40.0673 2.92148 5
16 -2 0 9.63826 3.17112 2
16 -2 0 13.1964 2.48491 5
16 2 0 14.3048 3.28477 2
16 2 0 9.80710 1.83383 5
0 -3 0 -0.1661 0.41090 2
0 -3 0 0.68676 0.65084 3
0 3 0 -0.0099 0.44573 5
0 3 0 -0.4719 0.36477 5
0 3 0 0.69470 0.50393 6
0 3 0 -0.0308 0.44482 2
1 3 0 2124.96 54.1517 6
-1 3 0 2089.77 53.3117 6
2 -3 0 1062.40 27.9767 5
-2 -3 0 1055.88 27.4719 2
2 -3 0 1094.76 28.6747 2
-2 -3 0 1054.52 27.6727 3
2 -3 0 972.326 28.6269 3
2 3 0 1007.50 27.5652 2
-2 3 0 1045.82 27.7233 5
2 3 0 1040.42 28.6846 6
-2 3 0 1098.05 28.3875 5
2 3 0 1041.38 27.9254 5
-2 3 0 1072.40 27.1697 6
-2 3 0 1080.18 28.6160 2
3 -3 0 2.03354 0.80411 5
-3 -3 0 0.99374 0.66843 4
-3 -3 0 2.12768 0.65988 3
3 -3 0 2.42152 0.99493 2
3 -3 0 0.81511 0.90625 3
-3 -3 0 1.67462 0.63081 2
-3 3 0 1.31867 0.44967 6
-3 3 0 0.26895 0.72239 2
3 3 0 0.85804 0.57092 5
-3 3 0 2.05928 0.73690 5
-3 3 0 2.15734 0.81907 5
3 3 0 2.39999 0.76033 2
3 3 0 1.37772 0.94897 6
4 -3 0 307.821 9.72150 5
4 -3 0 296.186 10.6345 3
-4 -3 0 295.805 8.52720 3
4 -3 0 316.362 10.7306 2
-4 -3 0 302.090 9.64446 4
4 3 0 302.974 9.23030 2
-4 3 0 297.072 9.74442 5
-4 3 0 306.677 7.70067 6
-4 3 0 288.484 10.3514 2
4 3 0 304.137 10.7681 6
-4 3 0 320.440 9.26822 5
4 3 0 298.556 9.32341 5
5 -3 0 7.70378 1.29631 5
-5 -3 0 9.11611 1.45311 4
-5 -3 0 7.60330 0.66860 3
5 -3 0 7.30867 1.69266 2
5 -3 0 8.78079 1.63068 3
-5 3 0 9.87069 1.33574 5
5 3 0 11.6480 1.30047 5
-5 3 0 7.52942 1.02465 5
5 3 0 10.8576 1.47689 4
5 3 0 10.1882 1.78832 6
5 3 0 7.46169 1.10360 2
6 -3 0 942.459 26.8780 2
6 -3 0 894.310 26.4714 3
-6 -3 0 945.513 25.6383 4
6 -3 0 892.376 28.1952 5
-6 3 0 936.439 24.6338 5
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