[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_7703940
_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         'C16 H15 N Re, F6 P'
_chemical_formula_sum            'C16 H15 F6 N P Re'
_chemical_formula_weight         552.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-20
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2019-10-03 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                87.943(3)
_cell_angle_beta                 81.378(3)
_cell_angle_gamma                81.589(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4498(3)
_cell_length_b                   8.9441(3)
_cell_length_c                   12.4750(4)
_cell_measurement_reflns_used    10193
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      33.1190
_cell_measurement_theta_min      2.8410
_cell_volume                     812.91(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      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.908
_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    -43.00   6.00   1.00   40.00    --   18.44 -38.00 120.00   49
  2  \w     -2.00  89.00   1.00   40.00    --   18.44  57.00 -60.00   91
  3  \w      8.00  78.00   1.00   40.00    --   18.44  57.00-150.00   70
  4  \w     16.00  63.00   1.00   40.00    --   18.44  57.00 120.00   47
  5  \w     -4.00  88.00   1.00   40.00    --   18.44  60.00  52.14   92
  6  \w    -15.00  45.00   1.00   40.00    --   18.44 -57.00 150.00   60
  7  \w    -40.00  47.00   1.00   40.00    --   20.00 -59.00  85.70   87
  8  \w    -21.00  47.00   1.00   40.00    --   20.00 -58.00   4.58   68
  9  \w    -14.00  47.00   1.00   40.00    --   20.00 -59.00-149.06   61
 10  \w    -49.00  45.00   1.00   40.00    --   20.00 -57.00 -61.73   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0287917000
_diffrn_orient_matrix_UB_12      0.0644585000
_diffrn_orient_matrix_UB_13      -0.0284631000
_diffrn_orient_matrix_UB_21      0.0746352000
_diffrn_orient_matrix_UB_22      -0.0467404000
_diffrn_orient_matrix_UB_23      -0.0297736000
_diffrn_orient_matrix_UB_31      -0.0553764000
_diffrn_orient_matrix_UB_32      -0.0093972000
_diffrn_orient_matrix_UB_33      -0.0401398000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20046
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.576
_diffrn_reflns_theta_min         2.302
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.635
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    2.257
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.051
_refine_diff_density_max         1.072
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0260P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5330
_reflns_number_total             5833
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00731e2.cif
_cod_data_source_block           dhv_97_01
_cod_depositor_comments
'Adding full bibliography for 7703939--7703947.cif.'
_cod_original_cell_volume        812.92(5)
_cod_database_code               7703940
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C16 H14 F6 N P Re'
_diffrn_oxdiff_digest_frames
;
01ae96eb355130debcbd2ba30b73c396b7007517a3e
;
_diffrn_oxdiff_digest_hkl
;
01c01eff91f687c0d1f41d22304ead3f4c99e7
;
_reflns_odcompleteness_completeness 99.80
_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.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), C13(H13), C14(H14), C15(H15), C16(H16)
;
_shelx_res_checksum              50736
_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 1.241
_oxdiff_exptl_absorpt_empirical_full_min 0.811