Synthesis, oxidation chemistry and cytotoxicity studies on ferrocene derivatives of diethylstilbestrol
Tan, Yong Leng Kelvin; Pigeon, Pascal; Hillard, Elizabeth A.; Top, Siden; Plamont, Marie-Aude; Vessières, Anne; McGlinchey, Michael J.; Müller-Bunz, Helge; Jaouen, Gérard; Dalton Transactions  (2009) 10871–10881; doi:10.1039/b913570g

data_7002982
_publ_section_title
;
 Synthesis, oxidation chemistry and cytotoxicity studies on ferrocene
 derivatives of diethylstilbestrol
;
_journal_issue                   48
_journal_name_full               'Dalton Transactions'
_journal_page_first              10871
_journal_page_last               10881
_journal_paper_doi               10.1039/b913570g
_journal_year                    2009
_chemical_formula_moiety         'C27 H26 Fe1 O2'
_chemical_formula_sum            'C27 H26 Fe O2'
_chemical_formula_weight         438.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_audit_creation_date             09-06-17
_audit_creation_method           CRYSTALS_ver_12.87
_cell_angle_alpha                90
_cell_angle_beta                 95.613(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9954(4)
_cell_length_b                   24.330(2)
_cell_length_c                   14.9313(16)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     2167.6(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6246
_diffrn_reflns_theta_full        27.613
_diffrn_reflns_theta_max         30.014
_diffrn_reflns_theta_min         2.164
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.01
_refine_diff_density_min         -0.81
_refine_ls_extinction_coef       160(20)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9573
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         6242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.0013809
_refine_ls_shift/su_mean         0.3091143
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 1.01P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1133
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1133
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4164
_reflns_number_total             6246
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.83
_oxford_diffrn_Wilson_scale      3.15
_oxford_refine_ls_r_factor_ref   0.0870
_oxford_refine_ls_scale          0.5656(11)
_oxford_reflns_number_all        6242
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '6171430 Compound X'
_cod_data_source_file            b913570g.txt
_cod_data_source_block           2i
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C27 H26 Fe1 O2'
_cod_database_code               7002982