[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_7703943
_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         'C32 H26 N6 Re, F6 P'
_chemical_formula_sum            'C32 H26 F6 N6 P Re'
_chemical_formula_weight         825.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 102.4340(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.62401(13)
_cell_length_b                   7.99651(7)
_cell_length_c                   25.03769(19)
_cell_measurement_reflns_used    12622
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      79.1120
_cell_measurement_theta_min      3.6020
_cell_volume                     2859.26(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 1.000
_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    -66.00  23.00   0.50    0.50    --  -49.87  57.00  90.00  178
  2  \w    -69.00  -9.00   0.50    2.00    --  -88.50  30.00 120.00  120
  3  \w    -66.00  23.00   0.50    0.50    --  -49.87  57.00 -60.00  178
  4  \w    -65.00  29.00   0.50    0.50    --  -49.87  38.00-150.00  188
  5  \w   -123.00 -33.00   0.50    0.50    --  -49.87 -57.00  90.00  180
  6  \w   -128.00 -35.00   0.50    0.50    --  -49.87 -38.00 -30.00  186
  7  \w   -123.00 -33.00   0.50    0.50    --  -49.87 -57.00-120.00  180
  8  \w   -123.00 -88.00   0.50    0.50    --  -49.87 -57.00 -60.00   70
  9  \w   -123.00 -33.00   0.50    0.50    --  -49.87 -57.00-180.00  180
 10  \w   -163.00 -73.00   0.50    2.00    --  -88.50 -52.00  -4.00  180
 11  \w     31.00  69.00   0.50    2.00    --  110.00 -30.00  60.00   76
 12  \w     94.00 178.00   0.50    2.00    --  110.00  15.00 120.00  168
 13  \w     94.00 178.00   0.50    2.00    --  110.00  15.00  60.00  168
 14  \w     96.00 178.00   0.50    2.00    --  110.00  45.00 -90.00  164
 15  \w     34.00  80.00   0.50    2.00    --  110.00 -48.00 -67.11   92
 16  \w     36.00  88.00   0.50    2.00    --  110.00 -53.00 -44.51  104
 17  \w     31.00  69.00   0.50    2.00    --  110.00 -30.00 -30.00   76
 18  \w     35.00  86.00   0.50    2.00    --  110.00 -52.00 -76.56  102
 19  \w     36.00  88.00   0.50    2.00    --  110.00 -53.00-156.99  104
 20  \w     34.00  79.00   0.50    2.00    --  110.00 -47.00   8.12   90
 21  \w     36.00  91.00   0.50    2.00    --  110.00 -55.00  17.34  110
 22  \w     35.00  86.00   0.50    2.00    --  110.00 -52.00 129.14  102
 23  \w     34.00  78.00   0.50    2.00    --  110.00 -46.00 166.17   88
 24  \w     31.00  69.00   0.50    2.00    --  110.00 -30.00 150.00   76
 25  \w     31.00  69.00   0.50    2.00    --  110.00 -30.00 120.00   76
 26  \w     34.00  78.00   0.50    2.00    --  110.00 -46.00  32.27   88
 27  \w     31.00  69.00   0.50    2.00    --  110.00 -30.00  30.00   76
;
_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      -0.0662370000
_diffrn_orient_matrix_UB_12      0.1103053000
_diffrn_orient_matrix_UB_13      0.0251064000
_diffrn_orient_matrix_UB_21      -0.0290213000
_diffrn_orient_matrix_UB_22      0.0954504000
_diffrn_orient_matrix_UB_23      -0.0544774000
_diffrn_orient_matrix_UB_31      -0.0800470000
_diffrn_orient_matrix_UB_32      -0.1258247000
_diffrn_orient_matrix_UB_33      -0.0192964000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15828
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.341
_diffrn_reflns_theta_min         3.615
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.513
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.383
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.880
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+9.6077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2976
_reflns_number_total             3055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00731e2.cif
_cod_data_source_block           dhv_16_10_17_160
_cod_depositor_comments
'Adding full bibliography for 7703939--7703947.cif.'
_cod_database_code               7703943
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C30 H30 N6 Re P F6'
_diffrn_oxdiff_digest_frames
;
01a3164f8eeb2683439e392c03ab6644ce0340012d8
;
_diffrn_oxdiff_digest_hkl
;
01f8426e76524db7162224e6209814f82f0912
;
_reflns_odcompleteness_completeness 99.81
_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(H2), 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              76110
_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 1.469
_oxdiff_exptl_absorpt_empirical_full_min 0.782