What kind of interactions we may get moving from zwitter to “dritter” ions: C–O⋯Re(O4) and Re–O⋯Re(O4) anion⋯anion interactions make structural difference between l-histidinium perrhenate and pertechnetate
Novikov, Anton P.; Safonov, Alexey V.; German, Konstantin E.; Grigoriev, Mikhail S.; CrystEngComm 26 (2024) 61–69; doi:10.1039/D3CE01164J

data_7247924
_publ_section_title
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 What kind of interactions we may get moving from zwitter to
 &#x201C;dritter&#x201D; ions: C--O&#x22EF;Re(O4) and Re--O&#x22EF;Re(O4)
 anion&#x22EF;anion interactions make structural difference between
 l-histidinium perrhenate and pertechnetate
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_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              61
_journal_page_last               69
_journal_paper_doi               10.1039/D3CE01164J
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'O4 Re, C6 H10 N3 O2'
_chemical_formula_sum            'C6 H10 N3 O6 Re'
_chemical_formula_weight         406.37
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-08-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-10-03 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   9.2915(3)
_cell_length_b                   17.0748(5)
_cell_length_c                   19.5885(5)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      32.981
_cell_measurement_theta_min      3.240
_cell_volume                     3107.73(16)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53445
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.998
_diffrn_reflns_theta_min         4.141
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    11.750
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.5491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0970 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.7352.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.606
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.012
_refine_diff_density_min         -1.893
_refine_diff_density_rms         0.224
_refine_ls_abs_structure_details
;
 Flack x determined using 4786 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         13630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0535
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                11851
_reflns_number_total             13630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01164j2.cif
_cod_data_source_block           h
_cod_database_code               7247924
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.333
_shelx_estimated_absorpt_t_min   0.182
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C12(H12A), C22(H22A), C32(H32A)
1.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C23(H23A,H23B), C33(H33A,H33B)
1.c Aromatic/amide H refined with riding coordinates:
 N12(H12), N13(H13), N22(H22), N23(H23), N32(H32), N33(H33), C15(H15),
 C16(H16), C25(H25), C26(H26), C35(H35), C36(H36)
1.d Idealised Me refined as rotating group:
 N11(H11A,H11B,H11C), N21(H21A,H21B,H21C), N31(H31A,H31B,H31C)
;
_shelx_res_checksum              44368
_olex2_submission_special_instructions 'No special instructions were received'