[Re(η<sup>6</sup>-arene)<sub>2</sub>]<sup>+</sup> as a highly stable ferrocene-like scaffold for ligands and complexes.
Hernández-Valdés, Daniel; Avignon, Frédéric; Müller, Peter; Meola, Giuseppe; Probst, Benjamin; Fox, Thomas; Spingler, Bernhard; Alberto, Roger; Dalton transactions (Cambridge, England : 2003) 49 (2020) 5250–5256; doi:10.1039/d0dt00731e

data_7703939
_publ_section_title
;
 [Re(\h<sup>6</sup>-arene)<sub>2</sub>]<sup>+</sup> as a highly stable
 ferrocene-like scaffold for ligands and complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5250
_journal_page_last               5256
_journal_paper_doi               10.1039/d0dt00731e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C12 H11 Cl Re, F6 P'
_chemical_formula_sum            'C12 H11 Cl F6 P Re'
_chemical_formula_weight         521.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-04-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-10-03 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                93.0017(18)
_cell_angle_beta                 96.8379(18)
_cell_angle_gamma                96.4142(18)
_cell_formula_units_Z            2
_cell_length_a                   6.93330(15)
_cell_length_b                   9.2527(2)
_cell_length_c                   10.8291(2)
_cell_measurement_reflns_used    12864
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      37.8770
_cell_measurement_theta_min      2.8810
_cell_volume                     683.93(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -11.00  15.00   1.00   60.00    --  -31.40  38.00 120.00   26
  2  \w     13.00 105.00   1.00   60.00    --   32.33  60.00 -72.67   92
  3  \w     34.00  62.00   1.00   60.00    --   32.33 -60.00  -6.18   28
  4  \w      2.00 105.00   1.00   60.00    --   32.33  60.00  24.81  103
  5  \w      9.00  34.00   1.00   60.00    --   32.33  59.00 168.39   25
  6  \w     81.00 106.00   1.00   60.00    --   32.33  59.00 168.39   25
  7  \w     22.00  49.00   1.00   60.00    --   32.33  60.00 122.67   27
  8  \w     25.00  52.00   1.00   60.00    --   32.33  57.00-150.00   27
  9  \w     14.00  41.00   1.00   60.00    --   32.33  60.00  82.72   27
 10  \w    -17.00  10.00   1.00   60.00    --   32.33 -57.00-150.00   27
 11  \w     31.00  59.00   1.00   60.00    --   32.33 -57.00-150.00   28
 12  \w    -31.00  61.00   1.00   60.00    --   32.33 -60.00 141.94   92
 13  \w    -41.00  62.00   1.00   60.00    --   32.33 -60.00  78.03  103
 14  \w    -34.00  60.00   1.00   60.00    --   32.33 -60.00 -42.07   94
 15  \w    -33.00  23.00   1.00   60.00    --   32.33 -57.00-120.00   56
 16  \w     36.00  62.00   1.00   60.00    --   32.33 -57.00-120.00   26
 17  \w    -32.00   2.00   1.00   60.00    --   34.00 -60.00  44.78   34
 18  \w     64.00 107.00   1.00   60.00    --   34.00  60.00  98.18   43
 19  \w      9.00  44.00   1.00   60.00    --   34.00  60.00  98.18   35
 20  \w     36.00  64.00   1.00   60.00    --   34.00 -60.00  44.78   28
 21  \w     51.00 103.00   1.00   60.00    --   34.00  60.00-166.74   52
 22  \w      5.00  42.00   1.00   60.00    --   34.00  60.00-166.74   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0687835000
_diffrn_orient_matrix_UB_12      -0.0264117000
_diffrn_orient_matrix_UB_13      -0.0523038000
_diffrn_orient_matrix_UB_21      0.0247520000
_diffrn_orient_matrix_UB_22      -0.0716033000
_diffrn_orient_matrix_UB_23      0.0076906000
_diffrn_orient_matrix_UB_31      -0.0736548000
_diffrn_orient_matrix_UB_32      -0.0123554000
_diffrn_orient_matrix_UB_33      0.0397041000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27367
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.448
_diffrn_reflns_theta_min         2.824
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.253
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_correction_T_min  0.121
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.534
_exptl_crystal_description       needle
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.076
_refine_diff_density_max         1.508
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         7057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0218
_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^)+(0.0207P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6456
_reflns_number_total             7057
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00731e2.cif
_cod_data_source_block           gim230216b
_cod_depositor_comments
'Adding full bibliography for 7703939--7703947.cif.'
_cod_original_cell_volume        683.93(3)
_cod_database_code               7703939
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C12 H11 Cl F6 P Re'
_reflns_odcompleteness_completeness 99.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12)
;
_shelx_res_checksum              76966
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.270
_oxdiff_exptl_absorpt_empirical_full_min 0.736