1,1'-Diacetyloctamethylferrocene: an overlooked and overdue synthon leading to the facile synthesis of an octamethylferrocenophane.
Roemer, Max; Skelton, Brian W.; Piggott, Matthew J.; Koutsantonis, George A.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18817–18821; doi:10.1039/c6dt03820d

data_7040938
_publ_section_title
;
 1,1'-Diacetyloctamethylferrocene: an overlooked and overdue synthon
 leading to the facile synthesis of an octamethylferrocenophane.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18817
_journal_page_last               18821
_journal_paper_doi               10.1039/c6dt03820d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C24 H33 Fe N'
_chemical_formula_sum            'C24 H33 Fe N'
_chemical_formula_weight         391.36
_space_group_IT_number           13
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_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-07-31T15:13:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-08-12 deposited with the CCDC.
2016-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.822(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.971
_cell_measurement_theta_min      3.097
_cell_volume                     4097.54(15)
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_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0063697
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_diffrn_orient_matrix_UB_21      0.0922387
_diffrn_orient_matrix_UB_22      -0.0161114
_diffrn_orient_matrix_UB_23      0.0006882
_diffrn_orient_matrix_UB_31      -0.0056395
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_diffrn_orient_matrix_UB_33      0.0317058
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -29
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35857
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        67.414
_diffrn_reflns_theta_max         67.414
_diffrn_reflns_theta_min         3.108
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.926
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.371
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
      CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
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_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         7342
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+3.3622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.158
_reflns_number_gt                4891
_reflns_number_total             7342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03820d2.cif
_cod_data_source_block           gk439
_cod_depositor_comments
'Adding full bibliography for 7040934--7040938.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7040938
_shelx_res_checksum              80323