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_7002981
_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         'C28 H28 Fe1 O2'
_chemical_formula_sum            'C28 H28 Fe O2'
_chemical_formula_weight         452.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-12-01
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                97.949(7)
_cell_angle_beta                 96.147(7)
_cell_angle_gamma                96.436(6)
_cell_formula_units_Z            2
_cell_length_a                   9.0998(8)
_cell_length_b                   10.4180(11)
_cell_length_c                   12.3362(12)
_cell_measurement_reflns_used    135
_cell_measurement_temperature    250
_cell_measurement_theta_max      23
_cell_measurement_theta_min      4
_cell_volume                     1141.99(19)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_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      250
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36861
_diffrn_reflns_theta_full        30.396
_diffrn_reflns_theta_max         39.995
_diffrn_reflns_theta_min         1.680
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1069
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         7611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.000402
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.994 0.135 0.633
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0812
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0401
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                7611
_reflns_number_total             13211
_reflns_threshold_expression     I>3.0\s(I)
_oxford_structure_analysis_title '10271549 Compound X'
_cod_duplicate_entry             7002980
_cod_data_source_file            b913570g.txt
_cod_data_source_block           2h
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1142.0(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C28 H28 Fe1 O2'
_cod_database_code               7002981