[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_7703945
_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         'C22 H19 N3 Re, F6 P'
_chemical_formula_sum            'C22 H19 F6 N3 P Re'
_chemical_formula_weight         656.57
_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                 103.9768(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.70728(14)
_cell_length_b                   16.7513(2)
_cell_length_c                   12.06921(17)
_cell_measurement_reflns_used    34814
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      33.6920
_cell_measurement_theta_min      2.1360
_cell_volume                     2100.65(5)
_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 0.922
_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     -2.00  87.00   0.50    5.00    --    9.96  38.00 120.00  178
  2  \w     -2.00  90.00   0.50    5.00    --    9.96  19.00-120.00  184
  3  \w    -25.00  63.00   0.50    5.00    --  -11.05  52.00 -31.91  176
  4  \w    -24.00  66.00   0.50    5.00    --  -11.05  38.00  60.00  180
  5  \w    -63.00  25.00   0.50    5.00    --    9.96 -57.00 120.00  176
  6  \w    -58.00  -4.00   0.50    5.00    --  -11.05 -59.00  48.50  108
  7  \w    -84.00   4.00   0.50    5.00    --  -11.05 -57.00   0.00  176
  8  \w    -77.00 -20.00   0.50    5.00    --  -11.05 -57.00 -90.00  114
  9  \w    -63.00  25.00   0.50    5.00    --    9.96 -57.00-180.00  176
 10  \w    -84.00   4.00   0.50    5.00    --  -11.05 -57.00-120.00  176
 11  \w    -83.00   5.00   0.50    5.00    --  -11.05 -60.00 124.69  176
;
_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      0.0539967000
_diffrn_orient_matrix_UB_12      -0.0045997000
_diffrn_orient_matrix_UB_13      -0.0237920000
_diffrn_orient_matrix_UB_21      -0.0100405000
_diffrn_orient_matrix_UB_22      -0.0418956000
_diffrn_orient_matrix_UB_23      -0.0030484000
_diffrn_orient_matrix_UB_31      -0.0404992000
_diffrn_orient_matrix_UB_32      0.0042717000
_diffrn_orient_matrix_UB_33      -0.0556025000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            69825
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.417
_diffrn_reflns_theta_min         2.122
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.930
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.202
_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    2.076
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.659
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         7539
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0207
_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^)+(0.0226P)^2^+1.6999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6559
_reflns_number_total             7539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00731e2.cif
_cod_data_source_block           dhv110817
_cod_depositor_comments
'Adding full bibliography for 7703939--7703947.cif.'
_cod_database_code               7703945
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C21 H20 N3 F6 P Re'
_diffrn_oxdiff_digest_frames
;
0140601c0ee39958980d242805035cd9fd0182071ca
;
_diffrn_oxdiff_digest_hkl
;
01025941110b68bfc3721980f0696b84da676f
;
_reflns_odcompleteness_completeness 99.97
_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. Shared sites
{N3, C14B}
{N3B, C14}
3. Restrained distances
 C14B-H14B
 0.95 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N3B) = Uanis(C14)
Uanis(N3) = Uanis(C14B)
5. Others
 Fixed Sof: C14(0.5) H14(0.5) N3(0.5) N3B(0.5) C14B(0.5) H14B(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
  C21(H21), C22(H22)
;
_shelx_res_checksum              25422
_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 1.587
_oxdiff_exptl_absorpt_empirical_full_min 0.546