[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_7703944
_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         '0.5(C30 H28 N4 Re2), 0.5(F12 P2)'
_chemical_formula_sum            'C15 H14 F6 N2 P Re'
_chemical_formula_weight         553.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   geom
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.25941(9)
_cell_length_b                   16.80045(20)
_cell_length_c                   11.25367(14)
_cell_measurement_reflns_used    47598
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      38.2730
_cell_measurement_theta_min      2.4000
_cell_volume                     1561.58(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      159.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_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  93.00   0.50   10.00    --   15.21  38.00 -30.00  164
  2  \w     65.00  91.00   0.50   10.00    --   15.21  38.00  60.00   52
  3  \w     37.00  63.00   0.50   10.00    --   15.21  57.00 120.00   52
  4  \w      3.00  47.00   0.50   10.00    --   15.21  38.00  60.00   88
  5  \w      5.00  34.00   0.50   10.00    --   15.21  57.00  90.00   58
  6  \w    -64.00  27.00   0.50   10.00    --   15.21 -19.00 -60.00  182
  7  \w    -58.00   2.00   0.50   10.00    --   15.21 -19.00-120.00  120
  8  \w    -57.00  19.00   0.50   10.00    --   15.21 -57.00-120.00  152
  9  \w      0.00  50.00   0.50   10.00    --   15.21  57.00   0.00  100
 10  \w     60.00  86.00   0.50   10.00    --   15.21  57.00   0.00   52
 11  \w      3.00  48.00   0.50   10.00    --   15.21  41.00-161.00   90
 12  \w     54.00  89.00   0.50   10.00    --   15.21  41.00-161.00   70
 13  \w    -59.00  17.00   0.50   10.00    --   15.21 -19.00 150.00  152
 14  \w      5.00  30.00   0.50   10.00    --   15.21 -57.00 -60.00   50
 15  \w      0.00  26.00   0.50   10.00    --   15.21 -57.00 150.00   52
 16  \w    -31.00  27.00   0.50   10.00    --  -16.30  57.00 120.00  116
 17  \w    -31.00  57.00   0.50   10.00    --  -16.30  57.00  60.00  176
 18  \w     35.00  61.00   0.50   10.00    --   21.85  57.00-180.00   52
 19  \w     57.00  99.00   0.50   10.00    --   21.85  38.00 120.00   84
 20  \w    -44.00  32.00   0.50   10.00    --   21.85 -38.00 -90.00  152
 21  \w    -50.00  37.00   0.50   10.00    --   21.85 -57.00 -30.00  174
 22  \w     47.00  79.00   0.50   10.00    --   21.85  57.00 -30.00   64
 23  \w     16.00  49.00   0.50   10.00    --   21.85  57.00 120.00   66
 24  \w      9.00  34.00   0.50   10.00    --   21.85  38.00 120.00   50
 25  \w    -26.00  57.00   0.50   10.00    --  -22.95  19.00-150.00  166
 26  \w    -96.00 -15.00   0.50   10.00    --  -22.95 -57.00 -90.00  162
 27  \w    -35.00  25.00   0.50   10.00    --  -22.95  19.00  90.00  120
 28  \w     28.00  54.00   0.50   10.00    --  -22.95  19.00  90.00   52
 29  \w   -103.00 -11.00   0.50   10.00    --  -22.95 -19.00 -90.00  184
;
_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      0.0550975000
_diffrn_orient_matrix_UB_12      -0.0115478000
_diffrn_orient_matrix_UB_13      0.0451617000
_diffrn_orient_matrix_UB_21      -0.0498774000
_diffrn_orient_matrix_UB_22      0.0184333000
_diffrn_orient_matrix_UB_23      0.0433079000
_diffrn_orient_matrix_UB_31      -0.0430000000
_diffrn_orient_matrix_UB_32      -0.0361805000
_diffrn_orient_matrix_UB_33      0.0076801000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            90440
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.928
_diffrn_reflns_theta_min         2.425
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.951
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.335
_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    2.354
_exptl_crystal_description       needle
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.055
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4278
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0196
_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^)+(0.0137P)^2^+1.6351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0396
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3831
_reflns_number_total             4278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00731e2.cif
_cod_data_source_block           dhv_25_08_17
_cod_depositor_comments
'Adding full bibliography for 7703939--7703947.cif.'
_cod_database_code               7703944
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C30 H30 N3 Re P F6'
_diffrn_oxdiff_digest_frames
;
0132434617b62dd0763d6ccbce95c4937c03052d840
;
_diffrn_oxdiff_digest_hkl
;
01b707542bec2445655a21b530233881ec818b
;
_reflns_odcompleteness_completeness 99.93
_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. Restrained planarity
 C1, C2, C3, C4, C5, C6
 with sigma of 0.1
3. Same fragment restrains
{C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as
{C11, C12, C13, C14, C15, C16}
4. Others
 Fixed Sof: C1(0.5) C2(0.5) H2(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5)
 H5(0.5) C6(0.5) H6(0.5) C11(0.5) H11(0.5) C12(0.5) H12(0.5) C13(0.5) H13(0.5)
 C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5) H16(0.5) N21(0.5) C23(0.5)
 H23(0.5) C24(0.5) H24(0.5) H25(0.5) P31(0.5) F32(0.5) F33(0.5) F34(0.5)
 F35(0.5) F36(0.5) F37(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C23(H23), C24(H24), C25(H25)
;
_shelx_res_checksum              18947
_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 2.558
_oxdiff_exptl_absorpt_empirical_full_min 0.448