Role of aromatic substituents on the antiproliferative effects of diphenyl ferrocenyl butene compounds
Zekri, Ouardia; Hillard, Elizabeth A.; Top, Siden; Vessières, Anne; Pigeon, Pascal; Plamont, Marie-Aude; Huché, Michel; Boutamine, Sultana; McGlinchey, Michael J.; Müller-Bunz, Helge; Jaouen, Gérard; Dalton Transactions  (2009) 4318–4326; doi:10.1039/b819812h

data_7001371
_publ_section_title
;
 Role of aromatic substituents on the antiproliferative effects of
 diphenyl ferrocenyl butene compounds
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4318
_journal_page_last               4326
_journal_paper_doi               10.1039/b819812h
_journal_year                    2009
_chemical_formula_moiety         'C26 H23 Br Fe'
_chemical_formula_sum            'C26 H23 Br Fe'
_chemical_formula_weight         471.20
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.579(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4545(13)
_cell_length_b                   11.0859(15)
_cell_length_c                   20.771(3)
_cell_measurement_reflns_used    6090
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.18
_cell_volume                     2152.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15297
_diffrn_reflns_theta_full        24.17
_diffrn_reflns_theta_max         24.17
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    2.565
_exptl_absorpt_correction_T_max  0.5133
_exptl_absorpt_correction_T_min  0.2955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) for selected reflections was 0.103 before and 0.020 after
correction. The Ratio of minimum to maximum transmission is 0.575618.
The \l/2 correction factor is 0.0015
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+1.5152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                2913
_reflns_number_total             3417
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b819812h.txt
_cod_data_source_block           Z-Br
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7001371