Structure and Reactivities of Rhenium and Technetium bis-Arene Sandwich Complexes [M(η6-arene)2]+
Alberto, Roger; Meola, Giuseppe; Braband, Henrik; Jordi, Sara; Fox, Thomas; Blacque, Oliver; Spingler, Bernhard; Dalton Trans.  (2017) –; doi:10.1039/C7DT02072D

data_7043693
_publ_section_title
;
 Structure and Reactivities of Rhenium and Technetium bis-Arene Sandwich
 Complexes [M(\h6-arene)2]+
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02072D
_journal_year                    2017
_chemical_formula_sum            'C21.9 H33 F2.7 N3 O3.1 Re1.1 S0.9'
_chemical_formula_weight         672.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-06 deposited with the CCDC.
2017-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                104.511(5)
_cell_angle_beta                 109.525(4)
_cell_angle_gamma                93.636(5)
_cell_formula_units_Z            2
_cell_length_a                   9.7977(5)
_cell_length_b                   10.9136(7)
_cell_length_c                   13.8305(6)
_cell_measurement_reflns_used    27915
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      37.9030
_cell_measurement_theta_min      2.8780
_cell_volume                     1331.70(14)
_computing_cell_refinement       'CrysAlis^Pro^ (Oxford, 2007)'
_computing_data_collection       'CrysAlis^Pro^ (Oxford, 2007)'
_computing_data_reduction        'CrysAlis^Pro^ (Oxford, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Xcalibur Ruby CCD'
_diffrn_measurement_method       '\o oscillation scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55166
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        36.23
_diffrn_reflns_theta_max         36.318
_diffrn_reflns_theta_min         2.153
_exptl_absorpt_coefficient_mu    5.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             663
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.550
_refine_diff_density_min         -1.758
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         12802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0345P)^2^+0.5259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11886
_reflns_number_total             12802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02072d2.cif
_cod_data_source_block           GIM140616
_cod_original_cell_volume        1331.70(12)
_cod_original_formula_sum        'C21.90 H33 F2.70 N3 O3.10 Re1.10 S0.90'
_cod_database_code               7043693
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.308
_shelx_estimated_absorpt_t_max   0.555
_shelx_res_checksum              36451