#------------------------------------------------------------------------------
#$Date: 2025-11-25 13:31:03 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303379 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/98/7719897.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7719897
loop_
_publ_author_name
'Ustynyuk, Yuri'
'Gloriozov, Igor P.'
'Sizova, Zoia'
'Zhokhova, Nelly'
'Leksina, Uliana'
'Fominykh, Anna'
'Matveev, Petr I.'
'Petrov, Vladimir G.'
'Tafeenko, Viktor'
'Gopin, Alexander'
'Nenajdenko, Valentine'
_publ_section_title
;
 Novel hydrophilic cationic receptors for binding pertechnetate anion in
 aqueous solutions. Quantum-chemical modeling, synthesis, structure and
 properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02176F
_journal_year                    2025
_chemical_formula_moiety         'C8.50 H12 N, O4 Re'
_chemical_formula_sum            'C8.5 H12 N O4 Re'
_chemical_formula_weight         378.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-11-15 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.868(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.9788(17)
_cell_length_b                   4.9855(3)
_cell_length_c                   20.7240(19)
_cell_measurement_reflns_used    4334
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.54
_cell_volume                     2141.6(3)
_computing_cell_refinement
;
X-AREA
  Stoe & Cie (2002). Stoe & Cie, Darmstadt, Germany.
;
_computing_data_collection
;
X-AREA,
  Stoe & Cie (2002). Stoe & Cie, Darmstadt, Germany.
;
_computing_data_reduction
;
X-AREA, X-RED
  Stoe & Cie (2002). Stoe & Cie, Darmstadt, Germany.
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'Platon, A.L.Spek,2009'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
;
SHELXT:  Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.
;
_diffrn_ambient_temperature      295
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  stoe
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.1296
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9643
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        23.991
_diffrn_reflns_theta_max         23.991
_diffrn_reflns_theta_min         1.965
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    11.339
_exptl_absorpt_correction_T_max  0.604
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.347
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .16
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.654
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         1681
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      0.655
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0337
_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/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                795
_reflns_number_total             1681
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02176f2.cif
_cod_data_source_block           sza618new1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C8.50 H12 N O4 Re'
_cod_database_code               7719897
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_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
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.3668(3) 0.0560(11) 0.3660(3) 0.0516(10) Uani 0.610(12) 1 d D . P A 1
N1 N 0.5978(4) 0.5719(18) 0.3310(4) 0.047(2) Uani 1 1 d . . . . .
C9 C 0.5000 0.580(2) 0.2500 0.039(3) Uani 1 2 d S TU P . .
H9A H 0.5205 0.4656 0.2214 0.046 Uiso 0.5 1 calc R U P . .
H9B H 0.4795 0.4656 0.2786 0.046 Uiso 0.5 1 calc R U P . .
C1 C 0.5909(4) 0.5026(19) 0.3921(5) 0.040(3) Uani 1 1 d . . . . .
C2 C 0.6342(5) 0.321(2) 0.4246(5) 0.045(3) Uani 1 1 d . U . . .
H2 H 0.6320 0.2798 0.4680 0.054 Uiso 1 1 calc R U . . .
O2 O 0.3618(7) 0.071(3) 0.4460(4) 0.075(4) Uani 0.610(12) 1 d D . P A 1
C7 C 0.5387(5) 0.621(2) 0.4249(5) 0.066(3) Uani 1 1 d . . . . .
H7A H 0.5453 0.8113 0.4296 0.100 Uiso 1 1 calc R U . . .
H7B H 0.5399 0.5414 0.4672 0.100 Uiso 1 1 calc R U . . .
H7C H 0.4976 0.5873 0.3989 0.100 Uiso 1 1 calc R U . . .
O4 O 0.4368(8) 0.174(5) 0.3455(14) 0.084(6) Uani 0.610(12) 1 d D . P A 1
C5 C 0.6449(5) 0.464(2) 0.3011(5) 0.058(3) Uani 1 1 d . . . . .
H5 H 0.6488 0.5161 0.2588 0.070 Uiso 1 1 calc R U . . .
C6 C 0.5514(5) 0.7469(16) 0.2911(5) 0.045(3) Uani 1 1 d . U . . .
H6A H 0.5736 0.8565 0.2629 0.054 Uiso 1 1 calc R U . . .
H6B H 0.5314 0.8654 0.3193 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6799(5) 0.201(2) 0.3946(7) 0.052(3) Uani 1 1 d . . . . .
C4 C 0.6868(5) 0.276(2) 0.3328(7) 0.057(4) Uani 1 1 d . . . . .
H4 H 0.7193 0.2029 0.3124 0.069 Uiso 1 1 calc R U . . .
C8 C 0.7263(4) 0.000(2) 0.4308(5) 0.070(3) Uani 1 1 d . . . . .
H8A H 0.7110 -0.0539 0.4702 0.105 Uiso 1 1 calc R U . . .
H8B H 0.7682 0.0804 0.4415 0.105 Uiso 1 1 calc R U . . .
H8C H 0.7291 -0.1544 0.4037 0.105 Uiso 1 1 calc R U . . .
O1 O 0.3056(7) 0.237(3) 0.3243(9) 0.096(7) Uani 0.610(12) 1 d D . P A 1
O3 O 0.3589(10) -0.263(2) 0.3405(12) 0.122(9) Uani 0.610(12) 1 d D . P A 1
O1A O 0.3188(13) 0.075(6) 0.3229(12) 0.096(7) Uani 0.390(12) 1 d D . P A 2
O3A O 0.3826(11) -0.268(3) 0.4126(13) 0.072(9) Uani 0.390(12) 1 d D . P A 2
O2A O 0.3711(13) 0.266(4) 0.4421(9) 0.075(4) Uani 0.390(12) 1 d D . P A 2
O4A O 0.4499(14) 0.114(8) 0.352(2) 0.084(6) Uani 0.390(12) 1 d D . P A 2
Re1A Re 0.3820(4) 0.0452(19) 0.3837(4) 0.0540(13) Uani 0.390(12) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Re1 O2 109.5(9) . . ?
O3 Re1 O1 108.2(10) . . ?
O2 Re1 O1 108.9(8) . . ?
O3 Re1 O4 107.3(10) . . ?
O2 Re1 O4 115.0(10) . . ?
O1 Re1 O4 107.8(9) . . ?
C1 N1 C5 121.5(9) . . ?
C1 N1 C6 121.7(9) . . ?
C5 N1 C6 116.5(9) . . ?
C6 C9 C6 113.5(11) 2_655 . ?
C6 C9 H9A 108.9 2_655 . ?
C6 C9 H9A 108.9 . . ?
C6 C9 H9B 108.9 2_655 . ?
C6 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N1 C1 C2 118.0(9) . . ?
N1 C1 C7 121.3(9) . . ?
C2 C1 C7 120.7(10) . . ?
C3 C2 C1 121.5(10) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C5 C4 120.5(10) . . ?
N1 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
N1 C6 C9 110.2(7) . . ?
N1 C6 H6A 109.6 . . ?
C9 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
C9 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C2 C3 C4 119.5(11) . . ?
C2 C3 C8 120.7(12) . . ?
C4 C3 C8 119.7(12) . . ?
C3 C4 C5 118.9(11) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3A Re1A O2A 110.5(13) . . ?
O3A Re1A O1A 108.1(14) . . ?
O2A Re1A O1A 107.6(12) . . ?
O3A Re1A O4A 111.5(16) . . ?
O2A Re1A O4A 111.3(14) . . ?
O1A Re1A O4A 107.7(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O3 1.677(8) . ?
Re1 O2 1.678(8) . ?
Re1 O1 1.693(8) . ?
Re1 O4 1.695(7) . ?
N1 C1 1.343(10) . ?
N1 C5 1.356(11) . ?
N1 C6 1.465(11) . ?
C9 C6 1.515(10) 2_655 ?
C9 C6 1.515(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C1 C2 1.382(11) . ?
C1 C7 1.495(12) . ?
C2 C3 1.361(14) . ?
C2 H2 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C5 C4 1.379(13) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C3 C4 1.365(15) . ?
C3 C8 1.512(12) . ?
C4 H4 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O1A Re1A 1.690(9) . ?
O3A Re1A 1.673(8) . ?
O2A Re1A 1.678(8) . ?
O4A Re1A 1.691(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.4(14) . . . . ?
C6 N1 C1 C2 175.3(8) . . . . ?
C5 N1 C1 C7 -179.7(9) . . . . ?
C6 N1 C1 C7 -5.8(14) . . . . ?
N1 C1 C2 C3 -4.4(14) . . . . ?
C7 C1 C2 C3 176.7(10) . . . . ?
C1 N1 C5 C4 0.5(15) . . . . ?
C6 N1 C5 C4 -173.7(8) . . . . ?
C1 N1 C6 C9 -92.7(10) . . . . ?
C5 N1 C6 C9 81.5(10) . . . . ?
C6 C9 C6 N1 178.1(9) 2_655 . . . ?
C1 C2 C3 C4 5.4(16) . . . . ?
C1 C2 C3 C8 -179.3(8) . . . . ?
C2 C3 C4 C5 -3.3(16) . . . . ?
C8 C3 C4 C5 -178.7(9) . . . . ?
N1 C5 C4 C3 0.4(15) . . . . ?
