Electrochemical Illumination of Intramolecular Communication in Ferrocene-Containing tris-β-Diketonato Aluminum(III) Complexes; Cytotoxicity of Al(FcCOCHCOCF3)3
Henno J. Gericke; Alfred J. Muller; Jannie C. Swarts; Inorganic Chemistry 51 (2012) 1552–1561; doi:10.1021/ic201849u

data_4328163
_publ_contact_author_address
;
Department of Chemistry
University of the Free State
P.O. Box 339
Bloemfontein
9300
South Africa
;
_publ_contact_author_email       swartsjc@ufs.ac.za
_publ_contact_author_fax         '+27-51-444 6384'
_publ_contact_author_name        'Jannie C. Swarts'
_publ_contact_author_phone       '+27-51-401 2781'
_publ_section_title
;
 Electrochemical Illumination of Intramolecular Communication in
 Ferrocene-Containing tris-\b-Diketonato Aluminum(III) Complexes;
 Cytotoxicity of Al(FcCOCHCOCF3)3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1552
_journal_page_last               1561
_journal_paper_doi               10.1021/ic201849u
_journal_volume                  51
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C42 H30 Al F9 Fe3 O6'
_chemical_formula_sum            'C42 H30 Al F9 Fe3 O6'
_chemical_formula_weight         996.19
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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_audit_creation_date             2008-10-09T09:04:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
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_cell_angle_gamma                90
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_cell_length_b                   19.858(2)
_cell_length_c                   20.508(2)
_cell_measurement_reflns_used    6948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.79
_cell_volume                     4235.3(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
        Bruker X8 ApexII 4K Kappa CCD
;
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40148
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.43
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.12
_exptl_absorpt_correction_T_max  0.9358
_exptl_absorpt_correction_T_min  0.5677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS (Bruker, 2004)
;
_exptl_crystal_colour            black
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_exptl_crystal_description       needle
_exptl_crystal_F_000             2008
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_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         1.565
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 4697 Friedel pairs'
_refine_ls_abs_structure_Flack   0.035(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         10516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                7256
_reflns_number_total             10516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201849u_si_003.cif
_cod_data_source_block           8fhg1_0m
_cod_original_cell_volume        4235.2(7)
_cod_database_code               4328163