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_7001368
_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         'C27 H23 N Fe'
_chemical_formula_sum            'C27 H23 Fe N'
_chemical_formula_weight         417.31
_chemical_name_systematic
;
?
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.883(1)
_cell_angle_beta                 68.208(1)
_cell_angle_gamma                88.593(1)
_cell_formula_units_Z            2
_cell_length_a                   9.2142(7)
_cell_length_b                   10.3767(8)
_cell_length_c                   11.6810(9)
_cell_measurement_reflns_used    5718
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.63
_cell_measurement_theta_min      2.38
_cell_volume                     1012.18(13)
_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      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23932
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.8632
_exptl_absorpt_correction_T_min  0.6729
_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 0.098 before and 0.023 after
correction. The Ratio of minimum to maximum transmission is 0.779527.
The \l/2 correction factor is 0.0015
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.2853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                5659
_reflns_number_total             6151
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b819812h.txt
_cod_data_source_block           E-CN
_cod_original_formula_sum        'C27 H23 N Fe'
_cod_database_code               7001368