[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_7703946
_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         'C28 H22 N6 Re, F6 P, 0.25(O)'
_chemical_formula_sum            'C28 H22.5 F6 N6 O0.25 P Re'
_chemical_formula_weight         778.19
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-03 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                88.3898(15)
_cell_angle_beta                 71.1433(16)
_cell_angle_gamma                86.0932(15)
_cell_formula_units_Z            2
_cell_length_a                   9.12699(16)
_cell_length_b                   11.2066(2)
_cell_length_c                   13.6865(2)
_cell_measurement_reflns_used    20217
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      33.4940
_cell_measurement_theta_min      2.3660
_cell_volume                     1321.65(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.857
_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     10.00  71.00   0.50   45.00    --    9.96  38.00  90.00  122
  2  \w    -26.00  52.00   0.50   45.00    --  -11.05  57.00 -30.00  156
  3  \w      4.00  30.00   0.50   45.00    --  -11.05  57.00-150.00   52
  4  \w    -70.00  15.00   0.50   45.00    --    9.96 -19.00  90.00  170
  5  \w    -87.00 -12.00   0.50   45.00    --  -11.05 -19.00  30.00  150
  6  \w      6.00  42.00   0.50   45.00    --    9.96  19.00-120.00   72
  7  \w     -2.00  70.00   0.50   45.00    --    9.96  38.00 -30.00  144
  8  \w     54.00  82.00   0.50   45.00    --    9.96  19.00-120.00   56
  9  \w     17.00  57.00   0.50   45.00    --  -11.05  57.00 -60.00   80
 10  \w    -18.00  56.00   0.50   45.00    --  -11.05  57.00 150.00  148
 11  \w    -11.00  47.00   0.50   45.00    --  -11.05  57.00-180.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0683746000
_diffrn_orient_matrix_UB_12      0.0295399000
_diffrn_orient_matrix_UB_13      -0.0258635000
_diffrn_orient_matrix_UB_21      -0.0340315000
_diffrn_orient_matrix_UB_22      0.0534415000
_diffrn_orient_matrix_UB_23      0.0268078000
_diffrn_orient_matrix_UB_31      0.0306136000
_diffrn_orient_matrix_UB_32      -0.0172130000
_diffrn_orient_matrix_UB_33      0.0401450000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31350
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.300
_diffrn_reflns_theta_min         2.363
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.734
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_description       plate
_exptl_crystal_F_000             757
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0215P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7847
_reflns_number_total             8740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00731e2.cif
_cod_data_source_block           dhv_28_08_17_mo
_cod_depositor_comments
'Adding full bibliography for 7703939--7703947.cif.'
_cod_original_formula_sum        'C28 H22.50 F6 N6 O0.25 P Re'
_cod_database_code               7703946
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C28 H20 N6 Re P F6'
_diffrn_oxdiff_digest_frames
;
01efa4af245c6fec3c8432c0fad079621d012669177
;
_diffrn_oxdiff_digest_hkl
;
01d72c86d5a66c3bd1c7a661ad257c8405eed3
;
_reflns_odcompleteness_completeness 96.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: O1(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C25(H25), C26(H26), C14(H14), C27(H27), C15(H15),
 C17(H17), C28(H28), C18(H18), C19(H19), C20(H20)
;
_shelx_res_checksum              91706
_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 1.534
_oxdiff_exptl_absorpt_empirical_full_min 0.460