[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_7703947
_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         'C34 H28 Co F3 N4 O5 Re S, 2(C F3 O3 S)'
_chemical_formula_sum            'C36 H28 Co F9 N4 O11 Re S3'
_chemical_formula_weight         1204.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-18
_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                90
_cell_angle_beta                 92.7090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.24000(10)
_cell_length_b                   8.25330(10)
_cell_length_c                   42.2847(2)
_cell_measurement_reflns_used    99954
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      79.2570
_cell_measurement_theta_min      3.5430
_cell_volume                     8450.02(12)
_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 0.985
_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    -47.00   7.00   0.50    0.65    --  -49.62  57.00  90.00  108
  2  \w    -83.00  21.00   0.50    0.65    --  -49.62   0.00  30.00  208
  3  \w     68.00  98.00   0.50    0.65    --   49.62-125.00   0.00   60
  4  \w     33.00  64.00   0.50    2.61    --  110.00 -30.00  90.00   62
  5  \w     40.00  68.00   0.50    2.61    --  110.00 -30.00  60.00   56
  6  \w     37.00  77.00   0.50    2.61    --  110.00 -45.00  60.00   80
  7  \w     35.00  69.00   0.50    2.61    --  110.00 -30.00 120.00   68
  8  \w     32.00  66.00   0.50    2.61    --  110.00 -30.00 150.00   68
  9  \w     58.00 106.00   0.50    2.61    --  110.00 -94.00  90.00   96
 10  \w     38.00  72.00   0.50    2.61    --  110.00 -45.00 -30.00   68
 11  \w     31.00  56.00   0.50    2.61    --  110.00 -30.00 -60.00   50
 12  \w     38.00  65.00   0.50    2.61    --  110.00 -30.00 -90.00   54
 13  \w     34.00  76.00   0.50    2.61    --  110.00 -45.00 -60.00   84
 14  \w     74.00 109.00   0.50    2.61    --  110.00 -94.00-120.00   70
 15  \w     40.00 124.00   0.50    2.61    --  110.00 -62.00-101.00  168
 16  \w    107.00 174.00   0.50    2.61    --  110.00  15.00-180.00  134
 17  \w    102.00 177.00   0.50    2.61    --  110.00  62.00  35.00  150
 18  \w    136.00 167.00   0.50    2.61    --  110.00  45.00  90.00   62
 19  \w     99.00 175.00   0.50    2.61    --  110.00  61.00  60.00  152
 20  \w     36.00  61.00   0.50    2.61    --  110.00 -45.00 -90.00   50
 21  \w     38.00  65.00   0.50    2.61    --  110.00 -30.00 -30.00   54
 22  \w   -115.00 -88.00   0.50    0.65    --  -49.62   0.00  30.00   54
 23  \w   -125.00 -78.00   0.50    0.65    --  -49.62-125.00-150.00   94
 24  \w   -125.00-100.00   0.50    0.65    --  -49.62-125.00-180.00   50
 25  \w    -62.00  16.00   0.50    0.65    --  -49.62  19.00-150.00  156
 26  \w      5.00  30.00   0.50    0.65    --  -49.62  19.00 -30.00   50
 27  \w    -53.00 -13.00   0.50    0.65    --  -49.62  19.00 -30.00   80
 28  \w     36.00  89.00   0.50    0.65    --   49.62  38.00 150.00  106
 29  \w     39.00  99.00   0.50    0.65    --   49.62  57.00-180.00  120
 30  \w    -42.00 -12.00   0.50    2.61    --  -88.50  30.00 -90.00   60
 31  \w     96.00 136.00   0.50    2.61    --  110.00  45.00 120.00   80
 32  \w     96.00 130.00   0.50    2.61    --  110.00  45.00  30.00   68
 33  \w     98.00 127.00   0.50    2.61    --  110.00  15.00   0.00   58
 34  \w    102.00 141.00   0.50    2.61    --  110.00  56.00-177.76   78
 35  \w     97.00 124.00   0.50    2.61    --  110.00  30.00-180.00   54
 36  \w    105.00 131.00   0.50    2.61    --  110.00  45.00 -60.00   52
 37  \w    148.00 174.00   0.50    2.61    --  110.00  45.00 -60.00   52
 38  \w    149.00 175.00   0.50    2.61    --  110.00  45.00  90.00   52
 39  \w    130.00 174.00   0.50    2.61    --  110.00  45.00   0.00   88
 40  \w    108.00 148.00   0.50    2.61    --  110.00  15.00 -60.00   80
 41  \w     98.00 138.00   0.50    2.61    --  110.00  45.00-180.00   80
 42  \w    146.00 178.00   0.50    2.61    --  110.00  45.00-120.00   64
 43  \w     96.00 122.00   0.50    2.61    --  110.00  45.00 150.00   52
 44  \w     96.00 126.00   0.50    2.61    --  110.00  45.00   0.00   60
 45  \w     97.00 123.00   0.50    2.61    --  110.00  45.00 -30.00   52
 46  \w    140.00 170.00   0.50    2.61    --  110.00  45.00 -30.00   60
 47  \w    106.00 139.00   0.50    2.61    --  110.00  30.00   0.00   66
 48  \w     95.00 120.00   0.50    2.61    --  110.00  48.00 132.01   50
 49  \w    145.00 173.00   0.50    2.61    --  110.00  15.00  30.00   56
 50  \w    149.00 174.00   0.50    2.61    --  110.00  30.00 -90.00   50
 51  \w    140.00 167.00   0.50    2.61    --  110.00  45.00 120.00   54
 52  \w    101.00 131.00   0.50    2.61    --  110.00  45.00  90.00   60
 53  \w     96.00 130.00   0.50    2.61    --  110.00  45.00 141.43   68
 54  \w     98.00 147.00   0.50    2.61    --  110.00  41.00 172.20   98
 55  \w    122.00 170.00   0.50    2.61    --  110.00  46.00 -69.73   96
 56  \w     96.00 122.00   0.50    2.61    --  110.00  54.00-125.52   52
 57  \w    143.00 169.00   0.50    2.61    --  110.00  54.00-125.52   52
 58  \w    104.00 130.00   0.50    2.61    --  110.00  40.00  -8.84   52
 59  \w    102.00 129.00   0.50    2.61    --  110.00  25.00 -11.62   54
 60  \w    139.00 165.00   0.50    2.61    --  110.00  45.00 114.69   52
 61  \w    100.00 127.00   0.50    2.61    --  110.00  53.00 142.68   54
 62  \w    -66.00  24.00   0.50    0.65    --  -49.62  57.00 -60.00  180
 63  \w    -66.00  24.00   0.50    0.65    --  -49.62  57.00 120.00  180
 64  \w    -66.00  24.00   0.50    0.65    --  -49.62  57.00-120.00  180
 65  \w     33.00 123.00   0.50    0.65    --   49.62  57.00  60.00  180
 66  \w     33.00 123.00   0.50    0.65    --   49.62  57.00 -30.00  180
 67  \w     33.00 123.00   0.50    0.65    --   49.62  57.00 150.00  180
 68  \w     33.00 123.00   0.50    0.65    --   49.62  57.00-120.00  180
 69  \w     33.00 123.00   0.50    0.65    --   49.62  57.00   0.00  180
 70  \w     33.00 123.00   0.50    0.65    --   49.62  57.00  30.00  180
 71  \w     33.00  93.00   0.50    0.65    --   49.62  57.00 120.00  120
 72  \w     33.00 123.00   0.50    0.65    --   49.62  57.00 -90.00  180
;
_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      -0.0005604000
_diffrn_orient_matrix_UB_12      -0.1138315000
_diffrn_orient_matrix_UB_13      0.0288575000
_diffrn_orient_matrix_UB_21      0.0550489000
_diffrn_orient_matrix_UB_22      0.0732586000
_diffrn_orient_matrix_UB_23      0.0128385000
_diffrn_orient_matrix_UB_31      -0.0319093000
_diffrn_orient_matrix_UB_32      0.1284534000
_diffrn_orient_matrix_UB_33      0.0182516000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            172912
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.571
_diffrn_reflns_theta_min         3.556
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.914
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.114
_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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_description       needle
_exptl_crystal_F_000             4728
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.066
_refine_diff_density_max         2.850
_refine_diff_density_min         -2.675
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.354
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         18124
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.356
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0692
_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^)+141.7974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17358
_reflns_number_total             18124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00731e2.cif
_cod_data_source_block           dhv-160-02_021018
_cod_depositor_comments
'Adding full bibliography for 7703939--7703947.cif.'
_cod_original_cell_volume        8450.03(12)
_cod_database_code               7703947
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C36 H60 Re Co F9 N4 O13 S3 '
_diffrn_oxdiff_digest_frames
;
0133fa66436434d5d6966d36f2f46e592c0653675d0
;
_diffrn_oxdiff_digest_hkl
;
011a3efdefe0a46368cf06fcae04d4ec714731
;
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2-H2A
 0.86 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O2, O6, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C38, C39, C40, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C43, C48, C47, C46, C45
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C11, C12, C8, C9, C10, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Rotating group:
 O13(H13A,H13B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C15(H15), C16(H16), C17(H17),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C30(H30),
  C31(H31), C32(H32), C33(H33), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C51(H51),
  C52(H52), C53(H53), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61),
 C62(H62), C63(H63), C66(H66), C67(H67), C68(H68), C69(H69), C7(H7), C8(H8),
 C9(H9), C10(H10), C11(H11), C12(H12)
4.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O12(H12A)
;
_shelx_res_checksum              14647
_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 1.305
_oxdiff_exptl_absorpt_empirical_full_min 0.724