σ-Hole interactions in organometallic catalysts: the case of methyltrioxorhenium(VII).
Calabrese, Miriam; Pizzi, Andrea; Daolio, Andrea; Frontera, Antonio; Resnati, Giuseppe; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1030–1035; doi:10.1039/d2dt03819f

data_7712027
_publ_section_title
;
 &#x3c3;-Hole interactions in organometallic catalysts: the case of
 methyltrioxorhenium(VII).
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1030
_journal_page_last               1035
_journal_paper_doi               10.1039/d2dt03819f
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C7 H9 N O3 Re'
_chemical_formula_sum            'C7 H9 N O3 Re'
_chemical_formula_weight         341.35
_space_group_crystal_system      triclinic
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_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-20 deposited with the CCDC.	2022-12-22 downloaded from the CCDC.
;
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_cell_angle_gamma                77.5250(10)
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_cell_measurement_theta_max      30.54
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9026
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         30.565
_diffrn_reflns_theta_min         3.413
_exptl_absorpt_coefficient_mu    13.880
_exptl_absorpt_correction_T_max  0.0330
_exptl_absorpt_correction_T_min  0.0288
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            white
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_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0186
_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^)+(0.0180P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2524
_reflns_number_total             2684
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03819f2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7712027--7712031.cif.'
_cod_database_code               7712027
_shelx_shelxl_version_number     2018/3
_exptl_absorpt_factor_mur        3.470
_exptl_absorpt_correction_t_ave  0.0307
_exptl_absorpt_rmerge_before     0.0196
_exptl_absorpt_rmerge_after      0.0218
_shelx_res_checksum              97231