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_7040935
_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         'C22 H30 Fe O2'
_chemical_formula_sum            'C22 H30 Fe O2'
_chemical_formula_weight         382.31
_space_group_IT_number           15
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_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-11-10T08:39:46-00:00
_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                 95.2620(10)
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_cell_measurement_temperature    100(2)
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_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-97 (Sheldrick, 2008)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_full 1
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_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
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'CrysAlisPro convention (1999,Acta A55,543-557)'
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_diffrn_orient_matrix_UB_13      0.0006432
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_diffrn_orient_matrix_UB_23      0.0037272
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_diffrn_orient_matrix_UB_33      -0.0517067
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0338
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_diffrn_reflns_number            9835
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_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.798
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_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.

;
_exptl_crystal_colour            red
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.128
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_refine_diff_density_min         -0.283
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3090
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_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+1.2507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                2874
_reflns_number_total             3090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03820d2.cif
_cod_data_source_block           gk409
_cod_depositor_comments
'Adding full bibliography for 7040934--7040938.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7040935
_shelx_res_checksum              45608