Fusing pyrene and ferrocene into a chiral, redox-active triangle.
Metzelaars, Marvin; Sanz, Sergio; Rawson, Jeff; Hartmann, Rudolf; Schneider, Claus M.; Kögerler, Paul; Chemical communications (Cambridge, England) 57 (2021) 6660–6663; doi:10.1039/d1cc02191e

data_7128459
_publ_section_title
;
 Fusing pyrene and ferrocene into a chiral, redox-active triangle.
;
_journal_issue                   54
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6660
_journal_page_last               6663
_journal_paper_doi               10.1039/d1cc02191e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C26 H18 Fe'
_chemical_formula_sum            'C26 H18 Fe'
_chemical_formula_weight         386.25
_chemical_name_systematic        2-pyrenylferrocene
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-09 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.6043(2)
_cell_length_b                   10.3677(2)
_cell_length_c                   21.3194(5)
_cell_measurement_reflns_used    4960
_cell_measurement_temperature    100.05(10)
_cell_measurement_theta_max      27.7930
_cell_measurement_theta_min      3.7730
_cell_volume                     3449.07(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4623
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.919
_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  99.00   0.50   10.00    --   14.52  19.00-150.00  284
  2  \w    -20.00  59.00   0.50   10.00    --   14.52 -99.00-180.00  158
  3  \w    -18.00  21.00   0.50   10.00    --   14.52  57.00 -30.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0451429000
_diffrn_orient_matrix_UB_12      -0.0017907000
_diffrn_orient_matrix_UB_13      -0.0038512000
_diffrn_orient_matrix_UB_21      -0.0053228000
_diffrn_orient_matrix_UB_22      0.0080858000
_diffrn_orient_matrix_UB_23      0.0328172000
_diffrn_orient_matrix_UB_31      -0.0005586000
_diffrn_orient_matrix_UB_32      0.0678848000
_diffrn_orient_matrix_UB_33      -0.0039732000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20092
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.178
_diffrn_reflns_theta_min         3.268
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.657
_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
;
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_recrystallization_method
'Crystals grown by slow evaporation from chloroform'
_exptl_crystal_size_max          0.537
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0297P)^2^+2.3535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3049
_reflns_number_total             4282
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02191e6.cif
_cod_data_source_block           exp_4114_abs
_cod_depositor_comments
'Adding full bibliography for 7128459--7128462.cif.'
_cod_database_code               7128459
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C22(H22), C23(H23),
 C24(H24), C25(H25), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38), C39(H39), C40(H40)
;
_shelx_res_checksum              78265
_shelx_hkl_checksum              88158