[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_7703941
_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         'F6 P, C16 H14 N3'
_chemical_formula_sum            'C16 H14 F6 N3 P'
_chemical_formula_weight         393.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-20
_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                 101.9367(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.25190(8)
_cell_length_b                   8.61633(7)
_cell_length_c                   21.15676(20)
_cell_measurement_reflns_used    18661
_cell_measurement_temperature    183.00(10)
_cell_measurement_theta_max      78.9280
_cell_measurement_theta_min      4.2560
_cell_volume                     1650.09(3)
_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      183.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.968
_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     35.00  66.00   0.50    0.40    --   49.87  57.00  60.00   62
  2  \w    127.00 155.00   0.50    1.60    --  110.00  45.00 120.00   56
  3  \w     35.00  61.00   0.50    1.60    --  110.00 -30.00 150.00   52
  4  \w     98.00 154.00   0.50    1.60    --  110.00  45.00 150.00  112
  5  \w    -10.00  28.00   0.50    0.40    --  -49.87  19.00 150.00   76
  6  \w    -70.00 -44.00   0.50    1.60    --  -88.50  60.00 137.73   52
  7  \w    -64.00 -24.00   0.50    0.40    --  -49.87  19.00 150.00   80
  8  \w     33.00  59.00   0.50    1.60    --  110.00 -45.00  18.07   52
  9  \w     50.00  76.00   0.50    1.60    --  110.00 -45.00  60.00   52
 10  \w     43.00  69.00   0.50    1.60    --  110.00 -30.00  60.00   52
 11  \w     35.00  61.00   0.50    1.60    --  110.00 -49.00  52.05   52
 12  \w     39.00  65.00   0.50    1.60    --  110.00 -30.00 120.00   52
 13  \w     44.00  99.00   0.50    1.60    --  110.00 -59.00  16.99  110
 14  \w     38.00  93.00   0.50    1.60    --  110.00 -60.00  -4.16  110
 15  \w     68.00  93.00   0.50    1.60    --  110.00 -60.00 -62.00   50
 16  \w     35.00  69.00   0.50    1.60    --  110.00 -30.00-120.00   68
 17  \w     41.00  67.00   0.50    1.60    --  110.00 -30.00-180.00   52
 18  \w     35.00  67.00   0.50    1.60    --  110.00 -30.00-150.00   64
 19  \w     40.00 100.00   0.50    1.60    --  110.00 -59.00 -89.59  120
 20  \w     62.00  88.00   0.50    1.60    --  110.00 -60.00 -31.08   52
 21  \w     66.00  94.00   0.50    1.60    --  110.00 -57.00  48.82   56
 22  \w     37.00  63.00   0.50    1.60    --  110.00 -57.00  48.82   52
 23  \w     33.00  67.00   0.50    1.60    --  110.00 -30.00 -30.00   68
 24  \w     42.00  68.00   0.50    1.60    --  110.00 -45.00-180.00   52
 25  \w     38.00  63.00   0.50    1.60    --  110.00 -60.00 -62.00   50
 26  \w    -22.00  27.00   0.50    0.40    --   49.87 -57.00  90.00   98
 27  \w   -130.00 -40.00   0.50    0.40    --  -49.87 -19.00 -30.00  180
 28  \w    -66.00 -33.00   0.50    0.40    --  -49.87 -57.00   0.00   66
 29  \w    -97.00 -56.00   0.50    0.40    --  -49.87 -57.00  60.00   82
 30  \w   -106.00 -35.00   0.50    0.40    --  -49.87 -38.00-120.00  142
 31  \w    -61.00 -34.00   0.50    0.40    --  -49.87 -57.00 -30.00   54
 32  \w     95.00 121.00   0.50    0.40    --   49.87  57.00  90.00   52
 33  \w     36.00  61.00   0.50    0.40    --   49.87  57.00 120.00   50
 34  \w     34.00  59.00   0.50    0.40    --   49.87  57.00  90.00   50
 35  \w     29.00  56.00   0.50    0.40    --   49.87 -57.00 -30.00   54
 36  \w     -3.00  25.00   0.50    0.40    --   49.87 -57.00 -30.00   56
 37  \w    -99.00 -73.00   0.50    1.60    --  -88.50 -60.00  -4.23   52
 38  \w    -98.00 -72.00   0.50    1.60    --  -88.50 -59.00  62.37   52
 39  \w    -99.00 -73.00   0.50    1.60    --  -88.50 -60.00 -20.81   52
 40  \w    -98.00 -72.00   0.50    1.60    --  -88.50 -60.00  32.71   52
 41  \w    -96.00 -71.00   0.50    1.60    --  -88.50 -60.00  46.36   50
 42  \w    -99.00 -73.00   0.50    1.60    --  -88.50 -60.00  73.55   52
 43  \w    -99.00 -73.00   0.50    1.60    --  -88.50 -54.00  -5.63   52
 44  \w    -97.00 -72.00   0.50    1.60    --  -88.50 -59.00  34.42   50
 45  \w   -101.00 -75.00   0.50    1.60    --  -88.50 -60.00  27.64   52
 46  \w    -98.00 -72.00   0.50    1.60    --  -88.50 -56.00  42.23   52
 47  \w    -98.00 -72.00   0.50    1.60    --  -88.50 -59.00  11.61   52
 48  \w   -100.00 -72.00   0.50    1.60    --  -88.50 -56.00 -21.32   56
 49  \w    -99.00 -73.00   0.50    1.60    --  -88.50 -58.00  16.43   52
 50  \w   -151.00-125.00   0.50    1.60    --  -88.50 -59.00  11.61   52
 51  \w     80.00 106.00   0.50    1.60    --  110.00 -60.00  41.01   52
 52  \w     34.00  77.00   0.50    1.60    --  110.00 -45.00 -60.00   86
 53  \w    100.00 165.00   0.50    1.60    --  110.00  15.00-120.00  130
 54  \w     66.00 100.00   0.50    1.60    --  110.00 -59.00  90.20   68
 55  \w     97.00 123.00   0.50    1.60    --  110.00  45.00  60.00   52
 56  \w     47.00 101.00   0.50    1.60    --  110.00 -60.00-105.45  108
 57  \w     65.00  90.00   0.50    1.60    --  110.00 -57.00-140.15   50
 58  \w     95.00 157.00   0.50    1.60    --  110.00  47.00  88.57  124
 59  \w    129.00 172.00   0.50    1.60    --  110.00  28.00-104.00   86
 60  \w     94.00 119.00   0.50    1.60    --  110.00  60.00  15.80   50
 61  \w     78.00 104.00   0.50    1.60    --  110.00 -60.00 -36.64   52
 62  \w    146.00 175.00   0.50    1.60    --  110.00  30.00 -60.00   58
 63  \w     96.00 125.00   0.50    1.60    --  110.00  45.00  30.00   58
 64  \w    100.00 144.00   0.50    1.60    --  110.00  45.00-180.00   88
 65  \w    102.00 127.00   0.50    1.60    --  110.00  30.00 -60.00   50
 66  \w     95.00 121.00   0.50    1.60    --  110.00  46.00  49.90   52
 67  \w     70.00  96.00   0.50    1.60    --  110.00 -58.00 124.57   52
 68  \w     41.00  68.00   0.50    1.60    --  110.00 -30.00 -60.00   54
 69  \w     42.00  70.00   0.50    1.60    --  110.00 -58.00 110.21   56
 70  \w     33.00 123.00   0.50    0.40    --   49.87  57.00-180.00  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      -0.0853098000
_diffrn_orient_matrix_UB_12      -0.1299877000
_diffrn_orient_matrix_UB_13      0.0264461000
_diffrn_orient_matrix_UB_21      0.1265873000
_diffrn_orient_matrix_UB_22      -0.1142549000
_diffrn_orient_matrix_UB_23      -0.0027470000
_diffrn_orient_matrix_UB_31      0.0751654000
_diffrn_orient_matrix_UB_32      0.0449535000
_diffrn_orient_matrix_UB_33      0.0695322000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27074
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.657
_diffrn_reflns_theta_min         4.272
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.142
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.487
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0757P)^2^+1.2406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3257
_reflns_number_total             3462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00731e2.cif
_cod_data_source_block           dhv_11_10_17
_cod_depositor_comments
'Adding full bibliography for 7703939--7703947.cif.'
_cod_original_cell_volume        1650.09(2)
_cod_database_code               7703941
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C16 H20 N3 F6 P'
_diffrn_oxdiff_digest_frames
;
01d544bddcc678c9d7b3430a412c175b170477292a9
;
_diffrn_oxdiff_digest_hkl
;
0148ac9a3a63f62afa6f41af54accc4267a7c7
;
_reflns_odcompleteness_completeness 97.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16)
;
_shelx_res_checksum              95459
_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 1.467
_oxdiff_exptl_absorpt_empirical_full_min 0.746