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_7043689
_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            'C29 H53 F3 O12 P3 Re S'
_chemical_formula_weight         961.88
_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                97.165(2)
_cell_angle_beta                 102.359(2)
_cell_angle_gamma                94.246(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4629(3)
_cell_length_b                   12.2103(3)
_cell_length_c                   15.7908(4)
_cell_measurement_reflns_used    18889
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.6680
_cell_measurement_theta_min      2.9180
_cell_volume                     1944.63(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.886
_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  0.0423
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42674
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        30.44
_diffrn_reflns_theta_max         33.380
_diffrn_reflns_theta_min         2.483
_exptl_absorpt_coefficient_mu    3.371
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       bLock
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.617
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.132
_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     451
_refine_ls_number_reflns         13377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+1.3539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11837
_reflns_number_total             13377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02072d2.cif
_cod_data_source_block           GIM090915
_cod_original_cell_volume        1944.62(8)
_cod_database_code               7043689
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.250
_shelx_estimated_absorpt_t_max   0.598
_shelx_res_checksum              2003