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_7040937
_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_absolute_configuration ad
_chemical_formula_moiety         'C24 H28 Cl2 Fe O2'
_chemical_formula_sum            'C24 H28 Cl2 Fe O2'
_chemical_formula_weight         475.21
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-08-02T13:51:26-00:00
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
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_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_13      0.11934
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_diffrn_orient_matrix_UB_23      0.0747286
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_diffrn_orient_matrix_UB_32      -0.0075644
_diffrn_orient_matrix_UB_33      -0.0280845
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.105
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -32
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_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18254
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_diffrn_reflns_theta_max         67.305
_diffrn_reflns_theta_min         3.266
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.109
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
      CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.014
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.133(10)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0690P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                3137
_reflns_number_total             3551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03820d2.cif
_cod_data_source_block           gk440
_cod_depositor_comments
'Adding full bibliography for 7040934--7040938.cif.'
_cod_database_code               7040937
_shelx_res_checksum              42727