Non-Covalent Matere Bonds in Perrhenates Probed via Ultrahigh Field Rhenium-185/187 NMR and Zero-Field NQR Spectroscopy
Xu, Yijue; Calabrese, Miriam; Demitri, Nicola; Pizzi, Andrea; Nag, Tamali; Hung, Ivan; Gan, Zhehong; Resnati, Giuseppe; Bryce, David L.; Chemical Communications  (2023) –; doi:10.1039/D3CC04090A

data_7132145
_publ_section_title
;
 Non-Covalent Matere Bonds in Perrhenates Probed via Ultrahigh Field
 Rhenium-185/187 NMR and Zero-Field NQR Spectroscopy
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04090A
_journal_year                    2023
_chemical_formula_moiety         'C7 H16 N O2, Re O4'
_chemical_formula_sum            'C7 H16 N O6 Re'
_chemical_formula_weight         396.41
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-18 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                79.13(3)
_cell_angle_beta                 71.47(3)
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_cell_length_b                   8.956(2)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.812
_cell_measurement_theta_min      2.161
_cell_volume                     582.2(3)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD2 Data Collection SW'
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_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
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;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;
_diffrn_measurement_method       'Rotating crystal'
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_diffrn_reflns_av_unetI/netI     0.2208
_diffrn_reflns_Laue_measured_fraction_full 0.960
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_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
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_diffrn_reflns_theta_max         21.000
_diffrn_reflns_theta_min         2.724
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.261
_exptl_crystal_description       'Thin needles'
_exptl_crystal_F_000             376
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_refine_ls_R_factor_all          0.1151
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+11.2667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1534
_reflns_number_total             1814
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc04090a2.cif
_cod_data_source_block           5
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_shelx_estimated_absorpt_t_max   0.868
_shelx_res_checksum              64830
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