A new generation of ferrociphenols leads to a great diversity of reactive metabolites, and exhibits remarkable antiproliferative properties.
Wang, Yong; Dansette, Patrick M.; Pigeon, Pascal; Top, Siden; McGlinchey, Michael J.; Mansuy, Daniel; Jaouen, Gérard; Chemical science 9 (2018) 70–78; doi:10.1039/c7sc04213b

data_1548064
_publ_section_title
;
 A new generation of ferrociphenols leads to a great diversity of reactive
 metabolites, and exhibits remarkable antiproliferative properties.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              70
_journal_page_last               78
_journal_paper_doi               10.1039/c7sc04213b
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C27 H24 Fe O3'
_chemical_formula_sum            'C27 H24 Fe O3'
_chemical_formula_weight         452.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-13 deposited with the CCDC.
2017-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.392(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0994(4)
_cell_length_b                   8.5265(3)
_cell_length_c                   21.7146(8)
_cell_measurement_reflns_used    4965
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      66.54
_cell_measurement_theta_min      4.11
_cell_volume                     2037.97(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         micro-source
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12158
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.677
_diffrn_reflns_theta_min         4.106
_exptl_absorpt_coefficient_mu    6.154
_exptl_absorpt_correction_T_max  0.882
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
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_refine_ls_number_reflns         3596
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0488
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+0.5751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                3283
_reflns_number_total             3596
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc04213b2.cif
_cod_data_source_block           wy1107
_cod_depositor_comments          'Adding full bibliography for 1548064.cif.'
_cod_database_code               1548064
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              55382